2-[3-[5-(4-chlorophenyl)-1-fluorocyclohexa-2,4-dien-1-yl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

C30H25ClF2N4O4S2 — CID 175273592

About 2-[3-[5-(4-chlorophenyl)-1-fluorocyclohexa-2,4-dien-1-yl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[3-[5-(4-chlorophenyl)-1-fluorocyclohexa-2,4-dien-1-yl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 175273592) has the molecular formula C30H25ClF2N4O4S2 and a molecular weight of 643.14 g/mol. Its IUPAC name is 2-[3-[5-(4-chlorophenyl)-1-fluorocyclohexa-2,4-dien-1-yl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[5-(4-chlorophenyl)-1-fluorocyclohexa-2,4-dien-1-yl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 175273592
• Molecular Formula: C30H25ClF2N4O4S2
• Molecular Weight: 643.14 g/mol
• Exact Mass: 642.10
• IUPAC Name: 2-[3-[5-(4-chlorophenyl)-1-fluorocyclohexa-2,4-dien-1-yl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: NS(=O)(=O)c1ccc(Cc2c(C3(F)C=CC=C(c4ccc(Cl)cc4)C3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
• InChI: InChI=1S/C30H25ClF2N4O4S2/c31-21-8-6-19(7-9-21)20-2-1-11-30(33,15-20)27-22(12-18-5-10-26(23(32)13-18)43(34,40)41)25(14-17-3-4-17)37(36-27)29-35-24(16-42-29)28(38)39/h1-2,5-11,13,16-17H,3-4,12,14-15H2,(H,38,39)(H2,34,40,41)
• InChIKey: ZTSVQYOQCIZNCH-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 128.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.14
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(4-chlorophenyl)-1-fluorocyclohexa-2,4-dien-1-yl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[3-[5-(4-chlorophenyl)-1-fluorocyclohexa-2,4-dien-1-yl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 175273592) is 2-[3-[5-(4-chlorophenyl)-1-fluorocyclohexa-2,4-dien-1-yl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[3-[5-(4-chlorophenyl)-1-fluorocyclohexa-2,4-dien-1-yl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[3-[5-(4-chlorophenyl)-1-fluorocyclohexa-2,4-dien-1-yl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is NS(=O)(=O)c1ccc(Cc2c(C3(F)C=CC=C(c4ccc(Cl)cc4)C3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F.

What is the InChIKey of 2-[3-[5-(4-chlorophenyl)-1-fluorocyclohexa-2,4-dien-1-yl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is ZTSVQYOQCIZNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClF2N4O4S2/c31-21-8-6-19(7-9-21)20-2-1-11-30(33,15-20)27-22(12-18-5-10-26(23(32)13-18)43(34,40)41)25(14-17-3-4-17)37(36-27)29-35-24(16-42-29)28(38)39/h1-2,5-11,13,16-17H,3-4,12,14-15H2,(H,38,39)(H2,34,40,41).

What are the key properties of 2-[3-[5-(4-chlorophenyl)-1-fluorocyclohexa-2,4-dien-1-yl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

2-[3-[5-(4-chlorophenyl)-1-fluorocyclohexa-2,4-dien-1-yl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 643.14 g/mol, XLogP of 6.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-(4-chlorophenyl)-1-fluorocyclohexa-2,4-dien-1-yl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 175273592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).