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

C31H26ClFN4O5S2 — CID 175375933

IUPAC2-[3-[5-(3-chlorophenyl)-2-methoxyphenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(-c2cccc(Cl)c2)cc1-c1nn(-c2nc(C(=O)O)cs2)c(CC2CC2)c1Cc1ccc(S(N)(=O)=O)c(F)c1
InChIInChI=1S/C31H26ClFN4O5S2/c1-42-27-9-8-20(19-3-2-4-21(32)14-19)15-23(27)29-22(11-18-7-10-28(24(33)12-18)44(34,40)41)26(13-17-5-6-17)37(36-29)31-35-25(16-43-31)30(38)39/h2-4,7-10,12,14-17H,5-6,11,13H2,1H3,(H,38,39)(H2,34,40,41)
InChIKeyWNWPGFMEPRPFPS-UHFFFAOYSA-N
MW653.16 g/mol
LogP6.35
Rot. Bonds10

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

2-[3-[5-(3-chlorophenyl)-2-methoxyphenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 175375933) has the molecular formula C31H26ClFN4O5S2 and a molecular weight of 653.16 g/mol. Its IUPAC name is 2-[3-[5-(3-chlorophenyl)-2-methoxyphenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[5-(3-chlorophenyl)-2-methoxyphenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID175375933
Molecular FormulaC31H26ClFN4O5S2
Molecular Weight653.16 g/mol
Exact Mass652.10
IUPAC Name2-[3-[5-(3-chlorophenyl)-2-methoxyphenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(-c2cccc(Cl)c2)cc1-c1nn(-c2nc(C(=O)O)cs2)c(CC2CC2)c1Cc1ccc(S(N)(=O)=O)c(F)c1
InChIInChI=1S/C31H26ClFN4O5S2/c1-42-27-9-8-20(19-3-2-4-21(32)14-19)15-23(27)29-22(11-18-7-10-28(24(33)12-18)44(34,40)41)26(13-17-5-6-17)37(36-29)31-35-25(16-43-31)30(38)39/h2-4,7-10,12,14-17H,5-6,11,13H2,1H3,(H,38,39)(H2,34,40,41)
InChIKeyWNWPGFMEPRPFPS-UHFFFAOYSA-N
XLogP6.35
TPSA137.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.16
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-[5-(3-chlorophenyl)-2-methoxyphenyl]-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-[5-(3-chlorophenyl)-2-methoxyphenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-[5-(3-chlorophenyl)-2-methoxyphenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 175375933) is 2-[3-[5-(3-chlorophenyl)-2-methoxyphenyl]-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-(3-chlorophenyl)-2-methoxyphenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-[5-(3-chlorophenyl)-2-methoxyphenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is COc1ccc(-c2cccc(Cl)c2)cc1-c1nn(-c2nc(C(=O)O)cs2)c(CC2CC2)c1Cc1ccc(S(N)(=O)=O)c(F)c1.
What is the InChIKey of 2-[3-[5-(3-chlorophenyl)-2-methoxyphenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is WNWPGFMEPRPFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClFN4O5S2/c1-42-27-9-8-20(19-3-2-4-21(32)14-19)15-23(27)29-22(11-18-7-10-28(24(33)12-18)44(34,40)41)26(13-17-5-6-17)37(36-29)31-35-25(16-43-31)30(38)39/h2-4,7-10,12,14-17H,5-6,11,13H2,1H3,(H,38,39)(H2,34,40,41).
What are the key properties of 2-[3-[5-(3-chlorophenyl)-2-methoxyphenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-[5-(3-chlorophenyl)-2-methoxyphenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 653.16 g/mol, XLogP of 6.35, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(3-chlorophenyl)-2-methoxyphenyl]-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 175375933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).