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

C22H16FN3O4S2 — CID 22911963

IUPAC3-[[4-(4-fluorophenyl)-5-(2-sulfamoylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid
SMILESNS(=O)(=O)c1ccccc1-c1sc(Nc2cccc(C(=O)O)c2)nc1-c1ccc(F)cc1
InChIInChI=1S/C22H16FN3O4S2/c23-15-10-8-13(9-11-15)19-20(17-6-1-2-7-18(17)32(24,29)30)31-22(26-19)25-16-5-3-4-14(12-16)21(27)28/h1-12H,(H,25,26)(H,27,28)(H2,24,29,30)
InChIKeyGJERCBXEFQAMSI-UHFFFAOYSA-N
MW469.52 g/mol
LogP4.71
Rot. Bonds6

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

3-[[4-(4-fluorophenyl)-5-(2-sulfamoylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid (PubChem CID 22911963) has the molecular formula C22H16FN3O4S2 and a molecular weight of 469.52 g/mol. Its IUPAC name is 3-[[4-(4-fluorophenyl)-5-(2-sulfamoylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(4-fluorophenyl)-5-(2-sulfamoylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid
PubChem CID22911963
Molecular FormulaC22H16FN3O4S2
Molecular Weight469.52 g/mol
Exact Mass469.06
IUPAC Name3-[[4-(4-fluorophenyl)-5-(2-sulfamoylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid
SMILESNS(=O)(=O)c1ccccc1-c1sc(Nc2cccc(C(=O)O)c2)nc1-c1ccc(F)cc1
InChIInChI=1S/C22H16FN3O4S2/c23-15-10-8-13(9-11-15)19-20(17-6-1-2-7-18(17)32(24,29)30)31-22(26-19)25-16-5-3-4-14(12-16)21(27)28/h1-12H,(H,25,26)(H,27,28)(H2,24,29,30)
InChIKeyGJERCBXEFQAMSI-UHFFFAOYSA-N
XLogP4.71
TPSA122.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-N-[4-(4-fluorophenyl)-5-(4-sulfamoylphenyl)-1,3-thiazol-2-yl]benzamide
CID 22912318
3-bromo-N-[4-(4-fluorophenyl)-5-phenyl-1,3-thiazol-2-yl]benzamide
CID 126060473
3-chloro-N-[4-(4-fluorophenyl)-5-(4-sulfamoylphenyl)-1,3-thiazol-2-yl]benzamide
CID 22911911
2-[4-(4-fluorophenyl)-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]acetic acid
CID 29264700
4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine
CID 54029220
4-(4-fluorophenyl)-2-(3-fluorophenyl)sulfonyl-5-(2-methylsulfonylphenyl)-1,3-thiazole
CID 22912114
N-[4-(4-fluorophenyl)-5-phenyl-1,3-thiazol-2-yl]-4-phenylbenzamide
CID 126057357
N-(4-bromophenyl)-4-(4-fluorophenyl)-5-(2-methylsulfonylphenyl)-1,3-thiazole-2-carboxamide
CID 22912345
3-[[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]amino]benzoic acid;hydrochloride
CID 18774577
2-[2-(4-fluorophenyl)phenyl]benzenesulfonamide
CID 23217342
3-[[4-phenyl-5-(2-sulfamoylphenyl)-1,3-oxazol-2-yl]methoxy]benzoic acid
CID 67622923
4-[2-(3-bromobenzoyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]benzenesulfonamide
CID 22912201

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-fluorophenyl)-5-(2-sulfamoylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[4-(4-fluorophenyl)-5-(2-sulfamoylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid (CID 22911963) is 3-[[4-(4-fluorophenyl)-5-(2-sulfamoylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-(4-fluorophenyl)-5-(2-sulfamoylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[4-(4-fluorophenyl)-5-(2-sulfamoylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid is NS(=O)(=O)c1ccccc1-c1sc(Nc2cccc(C(=O)O)c2)nc1-c1ccc(F)cc1.
What is the InChIKey of 3-[[4-(4-fluorophenyl)-5-(2-sulfamoylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid?
The InChIKey is GJERCBXEFQAMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O4S2/c23-15-10-8-13(9-11-15)19-20(17-6-1-2-7-18(17)32(24,29)30)31-22(26-19)25-16-5-3-4-14(12-16)21(27)28/h1-12H,(H,25,26)(H,27,28)(H2,24,29,30).
What are the key properties of 3-[[4-(4-fluorophenyl)-5-(2-sulfamoylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid?
3-[[4-(4-fluorophenyl)-5-(2-sulfamoylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid has a molecular weight of 469.52 g/mol, XLogP of 4.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-fluorophenyl)-5-(2-sulfamoylphenyl)-1,3-thiazol-2-yl]amino]benzoic acid is sourced from PubChem (CID 22911963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).