5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]benzoic acid

C29H19Cl2N3O3S — CID 71537774

About 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]benzoic acid

5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]benzoic acid (PubChem CID 71537774) has the molecular formula C29H19Cl2N3O3S and a molecular weight of 560.46 g/mol. Its IUPAC name is 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]benzoic acid.

Molecular Properties

• Compound Name: 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]benzoic acid
• PubChem CID: 71537774
• Molecular Formula: C29H19Cl2N3O3S
• Molecular Weight: 560.46 g/mol
• Exact Mass: 559.05
• IUPAC Name: 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]benzoic acid
• SMILES: O=C(NCc1ccncc1)c1ccc(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2C(=O)O)cc1
• InChI: InChI=1S/C29H19Cl2N3O3S/c30-24-8-6-20(14-25(24)31)26-16-38-28(34-26)21-5-7-22(23(13-21)29(36)37)18-1-3-19(4-2-18)27(35)33-15-17-9-11-32-12-10-17/h1-14,16H,15H2,(H,33,35)(H,36,37)
• InChIKey: HTGPZNZLEQFHCT-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 92.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.46
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]benzoic acid?

The IUPAC name of 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]benzoic acid (CID 71537774) is 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]benzoic acid.

What is the SMILES notation for 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]benzoic acid?

The canonical SMILES for 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]benzoic acid is O=C(NCc1ccncc1)c1ccc(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2C(=O)O)cc1.

What is the InChIKey of 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]benzoic acid?

The InChIKey is HTGPZNZLEQFHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19Cl2N3O3S/c30-24-8-6-20(14-25(24)31)26-16-38-28(34-26)21-5-7-22(23(13-21)29(36)37)18-1-3-19(4-2-18)27(35)33-15-17-9-11-32-12-10-17/h1-14,16H,15H2,(H,33,35)(H,36,37).

What are the key properties of 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]benzoic acid?

5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]benzoic acid has a molecular weight of 560.46 g/mol, XLogP of 7.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]benzoic acid is sourced from PubChem (CID 71537774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).