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

C33H25F2N7O6S3 — CID 164613163

IUPAC2-[3-[3-[4-[(5-carboxy-2H-triazol-4-yl)sulfanyl]phenyl]-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(-c4ccc(Sc5n[nH]nc5C(=O)O)cc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIInChI=1S/C33H25F2N7O6S3/c34-23-9-6-19(14-21(23)18-4-7-20(8-5-18)50-30-29(32(45)46)38-41-39-30)28-22(11-17-3-10-27(24(35)12-17)51(36,47)48)26(13-16-1-2-16)42(40-28)33-37-25(15-49-33)31(43)44/h3-10,12,14-16H,1-2,11,13H2,(H,43,44)(H,45,46)(H2,36,47,48)(H,38,39,41)
InChIKeyFTXMYFXODHSEMB-UHFFFAOYSA-N
MW749.80 g/mol
LogP5.80
Rot. Bonds12

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

2-[3-[3-[4-[(5-carboxy-2H-triazol-4-yl)sulfanyl]phenyl]-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 164613163) has the molecular formula C33H25F2N7O6S3 and a molecular weight of 749.80 g/mol. Its IUPAC name is 2-[3-[3-[4-[(5-carboxy-2H-triazol-4-yl)sulfanyl]phenyl]-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[3-[4-[(5-carboxy-2H-triazol-4-yl)sulfanyl]phenyl]-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID164613163
Molecular FormulaC33H25F2N7O6S3
Molecular Weight749.80 g/mol
Exact Mass749.10
IUPAC Name2-[3-[3-[4-[(5-carboxy-2H-triazol-4-yl)sulfanyl]phenyl]-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(-c4ccc(Sc5n[nH]nc5C(=O)O)cc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIInChI=1S/C33H25F2N7O6S3/c34-23-9-6-19(14-21(23)18-4-7-20(8-5-18)50-30-29(32(45)46)38-41-39-30)28-22(11-17-3-10-27(24(35)12-17)51(36,47)48)26(13-16-1-2-16)42(40-28)33-37-25(15-49-33)31(43)44/h3-10,12,14-16H,1-2,11,13H2,(H,43,44)(H,45,46)(H2,36,47,48)(H,38,39,41)
InChIKeyFTXMYFXODHSEMB-UHFFFAOYSA-N
XLogP5.80
TPSA207.04 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.80
LogP ≤ 55.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-[3-[3-[4-[(5-carboxy-2H-triazol-4-yl)sulfanyl]phenyl]-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic 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-[3-[4-[(5-carboxy-2H-triazol-4-yl)sulfanyl]phenyl]-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-[3-[4-[(5-carboxy-2H-triazol-4-yl)sulfanyl]phenyl]-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 164613163) is 2-[3-[3-[4-[(5-carboxy-2H-triazol-4-yl)sulfanyl]phenyl]-4-fluorophenyl]-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-[4-[(5-carboxy-2H-triazol-4-yl)sulfanyl]phenyl]-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-[3-[4-[(5-carboxy-2H-triazol-4-yl)sulfanyl]phenyl]-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(-c4ccc(Sc5n[nH]nc5C(=O)O)cc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F.
What is the InChIKey of 2-[3-[3-[4-[(5-carboxy-2H-triazol-4-yl)sulfanyl]phenyl]-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is FTXMYFXODHSEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F2N7O6S3/c34-23-9-6-19(14-21(23)18-4-7-20(8-5-18)50-30-29(32(45)46)38-41-39-30)28-22(11-17-3-10-27(24(35)12-17)51(36,47)48)26(13-16-1-2-16)42(40-28)33-37-25(15-49-33)31(43)44/h3-10,12,14-16H,1-2,11,13H2,(H,43,44)(H,45,46)(H2,36,47,48)(H,38,39,41).
What are the key properties of 2-[3-[3-[4-[(5-carboxy-2H-triazol-4-yl)sulfanyl]phenyl]-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-[3-[4-[(5-carboxy-2H-triazol-4-yl)sulfanyl]phenyl]-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 749.80 g/mol, XLogP of 5.80, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[4-[(5-carboxy-2H-triazol-4-yl)sulfanyl]phenyl]-4-fluorophenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 164613163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).