2-(3-chloro-4-cyanophenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid

C23H11Cl3N2O2S — CID 86679856

IUPAC2-(3-chloro-4-cyanophenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
SMILESN#Cc1ccc(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2C(=O)O)cc1Cl
InChIInChI=1S/C23H11Cl3N2O2S/c24-18-6-4-13(9-20(18)26)21-11-31-22(28-21)14-3-5-16(17(7-14)23(29)30)12-1-2-15(10-27)19(25)8-12/h1-9,11H,(H,29,30)
InChIKeyJUHXMUXDKJZLTR-UHFFFAOYSA-N
MW485.78 g/mol
LogP7.67
Rot. Bonds4

About 2-(3-chloro-4-cyanophenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid

2-(3-chloro-4-cyanophenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid (PubChem CID 86679856) has the molecular formula C23H11Cl3N2O2S and a molecular weight of 485.78 g/mol. Its IUPAC name is 2-(3-chloro-4-cyanophenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name2-(3-chloro-4-cyanophenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
PubChem CID86679856
Molecular FormulaC23H11Cl3N2O2S
Molecular Weight485.78 g/mol
Exact Mass483.96
IUPAC Name2-(3-chloro-4-cyanophenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
SMILESN#Cc1ccc(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2C(=O)O)cc1Cl
InChIInChI=1S/C23H11Cl3N2O2S/c24-18-6-4-13(9-20(18)26)21-11-31-22(28-21)14-3-5-16(17(7-14)23(29)30)12-1-2-15(10-27)19(25)8-12/h1-9,11H,(H,29,30)
InChIKeyJUHXMUXDKJZLTR-UHFFFAOYSA-N
XLogP7.67
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.78
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3-chloro-4-cyanophenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-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 2-(3-chloro-4-cyanophenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 2-(3-chloro-4-cyanophenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid (CID 86679856) is 2-(3-chloro-4-cyanophenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 2-(3-chloro-4-cyanophenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 2-(3-chloro-4-cyanophenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid is N#Cc1ccc(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2C(=O)O)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-cyanophenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is JUHXMUXDKJZLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H11Cl3N2O2S/c24-18-6-4-13(9-20(18)26)21-11-31-22(28-21)14-3-5-16(17(7-14)23(29)30)12-1-2-15(10-27)19(25)8-12/h1-9,11H,(H,29,30).
What are the key properties of 2-(3-chloro-4-cyanophenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
2-(3-chloro-4-cyanophenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 485.78 g/mol, XLogP of 7.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-cyanophenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 86679856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).