2-[3-[3-(3-fluorophenyl)-4-methylcyclohexa-2,4-dien-1-yl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

C27H23FN4O4S2 — CID 166971197

About 2-[3-[3-(3-fluorophenyl)-4-methylcyclohexa-2,4-dien-1-yl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[3-[3-(3-fluorophenyl)-4-methylcyclohexa-2,4-dien-1-yl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 166971197) has the molecular formula C27H23FN4O4S2 and a molecular weight of 550.64 g/mol. Its IUPAC name is 2-[3-[3-(3-fluorophenyl)-4-methylcyclohexa-2,4-dien-1-yl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[3-(3-fluorophenyl)-4-methylcyclohexa-2,4-dien-1-yl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 166971197
• Molecular Formula: C27H23FN4O4S2
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.11
• IUPAC Name: 2-[3-[3-(3-fluorophenyl)-4-methylcyclohexa-2,4-dien-1-yl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: CC1=CCC(c2nn(-c3nc(C(=O)O)cs3)cc2Cc2ccc(S(N)(=O)=O)cc2)C=C1c1cccc(F)c1
• InChI: InChI=1S/C27H23FN4O4S2/c1-16-5-8-19(13-23(16)18-3-2-4-21(28)12-18)25-20(11-17-6-9-22(10-7-17)38(29,35)36)14-32(31-25)27-30-24(15-37-27)26(33)34/h2-7,9-10,12-15,19H,8,11H2,1H3,(H,33,34)(H2,29,35,36)
• InChIKey: LURRBAZWQVBQLR-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 128.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3-fluorophenyl)-4-methylcyclohexa-2,4-dien-1-yl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[3-[3-(3-fluorophenyl)-4-methylcyclohexa-2,4-dien-1-yl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 166971197) is 2-[3-[3-(3-fluorophenyl)-4-methylcyclohexa-2,4-dien-1-yl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[3-[3-(3-fluorophenyl)-4-methylcyclohexa-2,4-dien-1-yl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[3-[3-(3-fluorophenyl)-4-methylcyclohexa-2,4-dien-1-yl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is CC1=CCC(c2nn(-c3nc(C(=O)O)cs3)cc2Cc2ccc(S(N)(=O)=O)cc2)C=C1c1cccc(F)c1.

What is the InChIKey of 2-[3-[3-(3-fluorophenyl)-4-methylcyclohexa-2,4-dien-1-yl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is LURRBAZWQVBQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O4S2/c1-16-5-8-19(13-23(16)18-3-2-4-21(28)12-18)25-20(11-17-6-9-22(10-7-17)38(29,35)36)14-32(31-25)27-30-24(15-37-27)26(33)34/h2-7,9-10,12-15,19H,8,11H2,1H3,(H,33,34)(H2,29,35,36).

What are the key properties of 2-[3-[3-(3-fluorophenyl)-4-methylcyclohexa-2,4-dien-1-yl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

2-[3-[3-(3-fluorophenyl)-4-methylcyclohexa-2,4-dien-1-yl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 550.64 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(3-fluorophenyl)-4-methylcyclohexa-2,4-dien-1-yl]-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 166971197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).