2-mercaptobenzothiazolyl-(Z)-(2-aminothiazol-4-yl)-2-(tert-butoxycarbonyl) isopropoxyiminoacetate

HCID 13577862CAS 89604-92-2

Substructure search Find similar structures

Basic information

Standard SMILES: CC(C)(C)OC(=O)C(C)(C)O/N=C(\C(=O)Sc1nc2ccccc2s1)c1csc(N)n1
InChIKey: RCZJVHXVCSKDKB-OYKKKHCWSA-N
Molecular formula: C20H22N4O4S3
Average molar mass: 478.6 g/mol
Monoisotopic mass: 478.08031818

Names & identifiers

Preferred name: 2-mercaptobenzothiazolyl-(Z)-(2-aminothiazol-4-yl)-2-(tert-butoxycarbonyl) isopropoxyiminoacetate
IUPAC: tert-butyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-oxoethylidene]amino]oxy-2-methylpropanoate
English name: 2-Mercaptobenzothiazolyl-(Z)-(2-aminothiazol-4-yl)-2-(tert-butoxycarbonyl) isopropoxyiminoacetate
Molecular formula: C20H22N4O4S3
Molecular weight: 478.61

Names & synonyms

89604-92-22-Mercaptobenzothiazolyl-(Z)-(2-aminothiazol-4-yl)-2-(tert-butoxycarbonyl) isopropoxyiminoacetateEC 419-040-9RefChem:87776419-040-9158183-05-2ceftazidime intermediate(Z)-tert-Butyl 2-(((1-(2-aminothiazol-4-yl)-2-(benzo[d]thiazol-2-ylthio)-2-oxoethylidene)amino)oxy)-2-methylpropanoateMFCD000715481,1-Dimethylethyl 2-[[(Z)-[1-(2-amino-4-thiazolyl)-2-(2-benzothiazolylthio)-2-oxoethylidene]amino]oxy]-2-methylpropanoate2-Mercaptobenzothiazolyl-(Z)-(2-aminothiazol-4-yl)-2-(tert-butoxycarbonyl)isopropoxyiminoacetateC20H22N4O4S3

Show more names

BPTA(Z)-TERT-BUTYL 2-(1-(2-AMINOTHIAZOL-4-YL)-2-(BENZO[D]THIAZOL-2-YLTHIO)-2-OXOETHYLIDENEAMINOOXY)-2-METHYLPROPANOATEtert-butyl (Z)-2-(((1-(2-aminothiazol-4-yl)-2-(benzo[d]thiazol-2-ylthio)-2-oxoethylidene)amino)oxy)-2-methylpropanoateTAEM CASCeftazidimum-2-oxoethylidene)-2-methylpropanoateAztreonam Side Chain-2-(benzo[d]thiazol-2-ylthio)

tert-butyl 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-oxoethylidene]amino]oxy-2-methylpropanoateRCZJVHXVCSKDKB-OYKKKHCWSA-Ntert-Butyl 2-(((1-(2-aminothiazol-4-yl)-2-(benzo[d]thiazol-2-ylthio)-2-oxoethylidene)amino)oxy)-2-methylpropanoateTERT-BUTYL 2-{[(Z)-[1-(2-AMINO-1,3-THIAZOL-4-YL)-2-(1,3-BENZOTHIAZOL-2-YLSULFANYL)-2-OXOETHYLIDENE]AMINO]OXY}-2-METHYLPROPANOATEPDQ29548CWSCHEMBL4727203DTXSID301104852tert-Butyl (Z)-2-[[[1-(2-Amino-4-thiazolyl)-2-[benzo[d]thiazol-2-ylthio]-2-oxoethylidene]amino]oxy]-2-methylpropionate

Database identifiers

CAS: 89604-92-2
PubChem CID: 13577862
DTXSID: DTXSID301104852
UNII: PDQ29548CW
EC Number: 419-040-9

Properties

Computed structural properties

XLogP: 5.6
Topological polar surface area: 199 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 11
Rotatable bonds: 9
Heavy atoms: 31
Formal charge: 0
Complexity: 713

Physicochemical properties

Melting point: 138 · 138-140°C
Boiling point: 621.6 · 621.6±61.0 °C(Predicted)
Density: 1.41 · 1.41±0.1 g/cm3(Predicted)
storage temp.: 2 · Keep in dark place,Inert atmosphere,2-8°C
solubility: Chloroform, Methanol
form: Solid
pka: 0.83 · 0.83±0.10(Predicted)
color: Pale Yellow
InChI: InChI=1S/C20H22N4O4S3/c1-19(2,3)27-16(26)20(4,5)28-24-14(12-10-29-17(21)22-12)15(25)31-18-23-11-8-6-7-9-13(11)30-18/h6-10H,1-5H3,(H2,21,22)/b24-14-
InChIKey: RCZJVHXVCSKDKB-OYKKKHCWSA-N
SMILES: C(OC(C)(C)C)(=O)C(O/N=C(/C1=CSC(N)=N1)\C(SC1=NC2=CC=CC=C2S1)=O)(C)C
CAS DataBase Reference: 89604 · 89604-92-2(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H317
Precautionary statements: 501 · P501-P261-P272-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P333+P313
Risk Statements: 53 · 53
Safety Statements: 61 · 61
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 6 items

H413: May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]

P273, and P501 (click each P-code to see the statement)

H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]

P273, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 1 notifications to the ECHA C&L Inventory.

H413: May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]

Hazard information

Regulatory InformationREACH registered substance: 2-mercaptobenzothiazolyl-(Z)-(2-aminothiazol-4-yl)-2-(tert-butoxycarbonyl) isopropoxyiminoacetate (EC: 419-040-9)

Hazard Classes and Categories · 3 items

Aquatic Chronic 4 (100%)

Hazardous to the aquatic environment (chronic) - category 4

Aquatic Chronic 4

Safety data

risk_code: 53
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 61
Hazard statements: H315-H319-H317
REACH Registrations: Active
Precautionary statements: P501-P261-P272-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P333+P313

Chemistry & industry

Applications

UsesAn intermediate for the preparation of cephalosporin derivatives.

Upstream & downstream products

Upstream raw materials

Triethylamine 2,2'-Dithiobis(benzothiazole)(Z)-2-Amino-alpha-[1-(tert-butoxycarbonyl)]-1-methylethoxyimino-4-thiazolacetic acid Triethyl phosphite Pyridine

Downstream products

Aztreonam

Suppliers50 total

上海达立康医药科技有限公司18658316824

湖北威德利化学试剂有限公司181-6332-1995 18062128043 · [email protected]

武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

湖北海克斯生化有限公司17362916295; 17362916295 · [email protected]

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