2-[3-[3-[(5-carboxy-2H-triazol-4-yl)sulfanyl]phenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

C27H22FN7O6S3 — CID 162640613

About 2-[3-[3-[(5-carboxy-2H-triazol-4-yl)sulfanyl]phenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[3-[3-[(5-carboxy-2H-triazol-4-yl)sulfanyl]phenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 162640613) has the molecular formula C27H22FN7O6S3 and a molecular weight of 655.72 g/mol. Its IUPAC name is 2-[3-[3-[(5-carboxy-2H-triazol-4-yl)sulfanyl]phenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[3-[(5-carboxy-2H-triazol-4-yl)sulfanyl]phenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 162640613
• Molecular Formula: C27H22FN7O6S3
• Molecular Weight: 655.72 g/mol
• Exact Mass: 655.08
• IUPAC Name: 2-[3-[3-[(5-carboxy-2H-triazol-4-yl)sulfanyl]phenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: NS(=O)(=O)c1ccc(Cc2c(-c3cccc(Sc4n[nH]nc4C(=O)O)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
• InChI: InChI=1S/C27H22FN7O6S3/c28-18-9-14(6-7-21(18)44(29,40)41)8-17-20(10-13-4-5-13)35(27-30-19(12-42-27)25(36)37)33-22(17)15-2-1-3-16(11-15)43-24-23(26(38)39)31-34-32-24/h1-3,6-7,9,11-13H,4-5,8,10H2,(H,36,37)(H,38,39)(H2,29,40,41)(H,31,32,34)
• InChIKey: HESBKZYQLSNUJF-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 207.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.72
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(5-carboxy-2H-triazol-4-yl)sulfanyl]phenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[3-[3-[(5-carboxy-2H-triazol-4-yl)sulfanyl]phenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 162640613) is 2-[3-[3-[(5-carboxy-2H-triazol-4-yl)sulfanyl]phenyl]-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-[3-[(5-carboxy-2H-triazol-4-yl)sulfanyl]phenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[3-[3-[(5-carboxy-2H-triazol-4-yl)sulfanyl]phenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is NS(=O)(=O)c1ccc(Cc2c(-c3cccc(Sc4n[nH]nc4C(=O)O)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F.

What is the InChIKey of 2-[3-[3-[(5-carboxy-2H-triazol-4-yl)sulfanyl]phenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is HESBKZYQLSNUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN7O6S3/c28-18-9-14(6-7-21(18)44(29,40)41)8-17-20(10-13-4-5-13)35(27-30-19(12-42-27)25(36)37)33-22(17)15-2-1-3-16(11-15)43-24-23(26(38)39)31-34-32-24/h1-3,6-7,9,11-13H,4-5,8,10H2,(H,36,37)(H,38,39)(H2,29,40,41)(H,31,32,34).

What are the key properties of 2-[3-[3-[(5-carboxy-2H-triazol-4-yl)sulfanyl]phenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?

2-[3-[3-[(5-carboxy-2H-triazol-4-yl)sulfanyl]phenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 655.72 g/mol, XLogP of 3.99, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[(5-carboxy-2H-triazol-4-yl)sulfanyl]phenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 162640613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).