1-Methyl ethyl 1-chloro-5-(((5,6dihydro-2-methyl-1,4-oxathiin-3-YL)carbonyl)amino)benzoate

HCID 1385

Notes Reactions

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Basic information

CAS: 135812-04-3
Standard SMILES: CC1=C(C(=O)Nc2ccc(Cl)c(C(=O)OC(C)C)c2)SCCO1
InChIKey: FMQGUMRNTBJHEA-UHFFFAOYSA-N
Molecular formula: C16H18ClNO4S
Average molar mass: 355.8 g/mol
Monoisotopic mass: 355.0645069

Names & identifiers

Preferred name: 1-Methyl ethyl 1-chloro-5-(((5,6dihydro-2-methyl-1,4-oxathiin-3-YL)carbonyl)amino)benzoate
IUPAC: propan-2-yl 2-chloro-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]benzoate

Names & synonyms

1-methyl ethyl 1-chloro-5-[[(5,6dihydro-2-methyl-1,4-oxathiin-3-yl)carbonyl]amino]benzoateIJ5WR6SKU51-METHYL ETHYL 1-CHLORO-5-(((5,6DIHYDRO-2-METHYL-1,4-OXATHIIN-3-YL)CARBONYL)AMINO)BENZOATERefChem:433633propan-2-yl 2-chloro-5-(2-methyl-5,6-dihydro-1,4-oxathiine-3-amido)benzoateUC84NSC-615985135812-04-3UC-84NSC615985NSC 615985Benzoic acid, 2-chloro-5-(((5,6-dihydro-2-methyl-1,4-oxathiin-3-yl)carbonyl)amino)-, 1-methylethyl ester

Show more names

UNII-IJ5WR6SKU5NCIMech_000416CHEMBL190729orb3173821SCHEMBL9198223SCHEMBL29456993DTXSID70159539FMQGUMRNTBJHEA-UHFFFAOYSA-N

Database identifiers

CAS: 135812-04-3
PubChem CID: 1385
DTXSID: DTXSID70159539
ChEMBL: CHEMBL190729
UNII: IJ5WR6SKU5
Nikkaji: J435.128B

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 89.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 23
Formal charge: 0
Complexity: 494

Experimental & physicochemical properties

DrugsPharmaceuticals -> Listed in ZINC15

Related reactions

2 records

New reaction record

HRID 1560715As productTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

HRID 1938839As productuspto-grants-1997_12

Compound notes

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