3-cyano-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzoic acid

C17H10FN3O4S2 — CID 167476005

IUPAC3-cyano-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzoic acid
SMILESN#Cc1cc(C(=O)O)ccc1NS(=O)(=O)c1cnc(-c2ccc(F)cc2)s1
InChIInChI=1S/C17H10FN3O4S2/c18-13-4-1-10(2-5-13)16-20-9-15(26-16)27(24,25)21-14-6-3-11(17(22)23)7-12(14)8-19/h1-7,9,21H,(H,22,23)
InChIKeyIBBJZEUYCNJSJH-UHFFFAOYSA-N
MW403.42 g/mol
LogP3.32
Rot. Bonds5

About 3-cyano-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzoic acid

3-cyano-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzoic acid (PubChem CID 167476005) has the molecular formula C17H10FN3O4S2 and a molecular weight of 403.42 g/mol. Its IUPAC name is 3-cyano-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-cyano-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzoic acid
PubChem CID167476005
Molecular FormulaC17H10FN3O4S2
Molecular Weight403.42 g/mol
Exact Mass403.01
IUPAC Name3-cyano-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzoic acid
SMILESN#Cc1cc(C(=O)O)ccc1NS(=O)(=O)c1cnc(-c2ccc(F)cc2)s1
InChIInChI=1S/C17H10FN3O4S2/c18-13-4-1-10(2-5-13)16-20-9-15(26-16)27(24,25)21-14-6-3-11(17(22)23)7-12(14)8-19/h1-7,9,21H,(H,22,23)
InChIKeyIBBJZEUYCNJSJH-UHFFFAOYSA-N
XLogP3.32
TPSA120.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-cyano-2-methoxyphenyl)-2-(4-fluorophenyl)-1,3-thiazole-5-sulfonamide
CID 167476347
5-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-1-methylpyrazole-3-carboxylic acid
CID 167476265
3-methoxy-4-[[2-[4-(4-phenylcyclohexyl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid
CID 167475722
3-methoxy-4-[[2-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid
CID 167475737
4-[(2-cyano-4-fluorophenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 82013721
3-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-2-methylpropanoic acid
CID 166380098
2-(4-fluorophenyl)-1,3-thiazole-5-sulfonamide
CID 167475514
4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzoic acid
CID 104932565
2-fluoro-N'-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonyl]benzohydrazide
CID 166380102
3-cyclopropyl-4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167476003
N-(2-cyano-4-fluorophenyl)-1H-imidazole-5-sulfonamide
CID 82015244
4-[(4-fluorophenyl)sulfonylamino]-3-hydroxybenzoic acid
CID 60827855

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzoic acid?
The IUPAC name of 3-cyano-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzoic acid (CID 167476005) is 3-cyano-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzoic acid.
What is the SMILES notation for 3-cyano-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzoic acid?
The canonical SMILES for 3-cyano-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzoic acid is N#Cc1cc(C(=O)O)ccc1NS(=O)(=O)c1cnc(-c2ccc(F)cc2)s1.
What is the InChIKey of 3-cyano-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzoic acid?
The InChIKey is IBBJZEUYCNJSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10FN3O4S2/c18-13-4-1-10(2-5-13)16-20-9-15(26-16)27(24,25)21-14-6-3-11(17(22)23)7-12(14)8-19/h1-7,9,21H,(H,22,23).
What are the key properties of 3-cyano-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzoic acid?
3-cyano-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzoic acid has a molecular weight of 403.42 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzoic acid is sourced from PubChem (CID 167476005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).