2-[3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

C27H19F3N4O4S2 — CID 121461607

IUPAC2-[3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2C(F)(F)F)cc1
InChIInChI=1S/C27H19F3N4O4S2/c28-27(29,30)24-21(13-16-9-11-20(12-10-16)40(31,37)38)23(33-34(24)26-32-22(15-39-26)25(35)36)19-8-4-7-18(14-19)17-5-2-1-3-6-17/h1-12,14-15H,13H2,(H,35,36)(H2,31,37,38)
InChIKeyCLDNGVXOQQESLI-UHFFFAOYSA-N
MW584.60 g/mol
LogP5.62
Rot. Bonds7

About 2-[3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121461607) has the molecular formula C27H19F3N4O4S2 and a molecular weight of 584.60 g/mol. Its IUPAC name is 2-[3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID121461607
Molecular FormulaC27H19F3N4O4S2
Molecular Weight584.60 g/mol
Exact Mass584.08
IUPAC Name2-[3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2C(F)(F)F)cc1
InChIInChI=1S/C27H19F3N4O4S2/c28-27(29,30)24-21(13-16-9-11-20(12-10-16)40(31,37)38)23(33-34(24)26-32-22(15-39-26)25(35)36)19-8-4-7-18(14-19)17-5-2-1-3-6-17/h1-12,14-15H,13H2,(H,35,36)(H2,31,37,38)
InChIKeyCLDNGVXOQQESLI-UHFFFAOYSA-N
XLogP5.62
TPSA128.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.60
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

CID 131955127
CID 131955127
CID 139465347
CID 139465347
CID 154585731
CID 154585731
CID 121461710
CID 121461710
CID 139465358
CID 139465358
CID 156907399
CID 156907399
CID 162640613
CID 162640613
CID 162671006
CID 162671006
CID 164608777
CID 164608777
CID 164609946
CID 164609946
CID 164613163
CID 164613163
CID 1498318
CID 1498318

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 121461607) is 2-[3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2C(F)(F)F)cc1.
What is the InChIKey of 2-[3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is CLDNGVXOQQESLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N4O4S2/c28-27(29,30)24-21(13-16-9-11-20(12-10-16)40(31,37)38)23(33-34(24)26-32-22(15-39-26)25(35)36)19-8-4-7-18(14-19)17-5-2-1-3-6-17/h1-12,14-15H,13H2,(H,35,36)(H2,31,37,38).
What are the key properties of 2-[3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 584.60 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121461607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).