4-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]benzoic acid

C20H13ClN2O5S — CID 73295907

IUPAC4-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]benzoic acid
SMILESCOc1cc(/C=c2\sc3nc(-c4ccc(C(=O)O)cc4)cn3c2=O)cc(Cl)c1O
InChIInChI=1S/C20H13ClN2O5S/c1-28-15-7-10(6-13(21)17(15)24)8-16-18(25)23-9-14(22-20(23)29-16)11-2-4-12(5-3-11)19(26)27/h2-9,24H,1H3,(H,26,27)/b16-8-
InChIKeyNVDBHBMTVNDUKF-PXNMLYILSA-N
MW428.85 g/mol
LogP3.04
Rot. Bonds4

About 4-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]benzoic acid

4-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]benzoic acid (PubChem CID 73295907) has the molecular formula C20H13ClN2O5S and a molecular weight of 428.85 g/mol. Its IUPAC name is 4-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]benzoic acid
PubChem CID73295907
Molecular FormulaC20H13ClN2O5S
Molecular Weight428.85 g/mol
Exact Mass428.02
IUPAC Name4-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]benzoic acid
SMILESCOc1cc(/C=c2\sc3nc(-c4ccc(C(=O)O)cc4)cn3c2=O)cc(Cl)c1O
InChIInChI=1S/C20H13ClN2O5S/c1-28-15-7-10(6-13(21)17(15)24)8-16-18(25)23-9-14(22-20(23)29-16)11-2-4-12(5-3-11)19(26)27/h2-9,24H,1H3,(H,26,27)/b16-8-
InChIKeyNVDBHBMTVNDUKF-PXNMLYILSA-N
XLogP3.04
TPSA101.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.85
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]benzoic acid?
The IUPAC name of 4-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]benzoic acid (CID 73295907) is 4-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]benzoic acid.
What is the SMILES notation for 4-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]benzoic acid?
The canonical SMILES for 4-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]benzoic acid is COc1cc(/C=c2\sc3nc(-c4ccc(C(=O)O)cc4)cn3c2=O)cc(Cl)c1O.
What is the InChIKey of 4-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]benzoic acid?
The InChIKey is NVDBHBMTVNDUKF-PXNMLYILSA-N. The full InChI is InChI=1S/C20H13ClN2O5S/c1-28-15-7-10(6-13(21)17(15)24)8-16-18(25)23-9-14(22-20(23)29-16)11-2-4-12(5-3-11)19(26)27/h2-9,24H,1H3,(H,26,27)/b16-8-.
What are the key properties of 4-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]benzoic acid?
4-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]benzoic acid has a molecular weight of 428.85 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-oxoimidazo[2,1-b][1,3]thiazol-6-yl]benzoic acid is sourced from PubChem (CID 73295907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).