Basic information
- CAS
338404-52-7- Standard SMILES
Clc1ccc(-c2nc3sccn3c2C=NOCc2ccc(Cl)c(Cl)c2)cc1- InChIKey
ZQWBOKJVVYNKTL-UHFFFAOYSA-N- Molecular formula
- C19H12Cl3N3OS
- Average molar mass
- 436.7 g/mol
- Monoisotopic mass
- 434.976666
Names & identifiers
- Preferred name
- 1-[6-(4-chlorophenyl)-5-imidazo[2,1-b]thiazolyl]-N-[(3,4-dichlorophenyl)methoxy]methanimine
- IUPAC
- 1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3,4-dichlorophenyl)methoxy]methanimine
- English name
- CITCO
- Molecular formula
- C19H12Cl3N3OS
- Molecular weight
- 436.74
Names & synonyms
1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3,4-dichlorophenyl)methoxy]methanimine6-(4-Chlorophenyl)imidazo[2,1-b]thiazole-5-carbaldehyde O-(3,4-dichlorobenzyl) oxime1-[6-(4-chlorophenyl)-5-imidazo[2,1-b]thiazolyl]-N-[(3,4-dichlorophenyl)methoxy]methanimine6-(4-Chlorophenyl)-imidKBioGR_000368KBioSS_000368SCHEMBL241282orb1308447CHEMBL3192290KBio2_000368KBio2_002936KBio2_005504
Show more names
CITCO, 10 mM in DMSOCITCO,Inhibitor,inhibit,ApoptosisImidazo[2,1-b]thiazole-5-carboxaldehyde, 6-(4-chlorophenyl)-, O-[(3,4-dichlorophenyl)methyl]oxime
KBio3_000715KBio3_000716DTXSID40861536Bio2_000354Bio2_000834NCGC00163107-06DB-215915F76966
Database identifiers
- CAS
338404-52-7
Properties
Computed structural properties
- XLogP
- 7.3
- Topological polar surface area
- 67.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 520
Physicochemical properties
- Density
- 1.48 · 1.48±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- solubility
- 28 mg/mL, · DMSO: 28 mg/mL, soluble
- form
- solid
- pka
- 4.05 · 4.05±0.40(Predicted)
- color
- Light yellow to yellow
- InChI
- 1S/C19H12Cl3N3OS/c20-14-4-2-13(3-5-14)18-17(25-7-8-27-19(25)24-18)10-23-26-11-12-1-6-15(21)16(22)9-12/h1-10H,11H2/b23-10+
- InChIKey
- ZQWBOKJVVYNKTL-AUEPDCJTSA-N
- SMILES
- Clc1ccc(cc1)-c2nc3sccn3c2\C=N\OCc4ccc(Cl)c(Cl)c4
- FDA UNII
- 77 H8321PB · D77H8321PB
- UNSPSC Code
- 12352203 · 12352203
- NACRES
- 77 · NA.77
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesCITCO has been used for the activation of mouse constitutive androstane receptor (CAR) and human CAR.
General DescriptionCITCO is an imidazothiazole derivative. It stimulates human constitutive androstane receptor (CAR) nuclear translocation.
Suppliers47 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 19370895928 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
上海颖心实验室设备有限公司021-59178156 17002132182 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
韶远科技（上海）有限公司4000665055 · [email protected]
河南阿尔法化工有限公司0371-55013243 15324716602 · [email protected]
InvivoChem中国13549236410 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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