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

C22H15FN2O4S2 — CID 168726493

IUPAC4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-2-phenylbenzoic acid
SMILESO=C(O)c1ccc(NS(=O)(=O)c2cnc(-c3ccc(F)cc3)s2)cc1-c1ccccc1
InChIInChI=1S/C22H15FN2O4S2/c23-16-8-6-15(7-9-16)21-24-13-20(30-21)31(28,29)25-17-10-11-18(22(26)27)19(12-17)14-4-2-1-3-5-14/h1-13,25H,(H,26,27)
InChIKeyUQGXBBDTRRIRIA-UHFFFAOYSA-N
MW454.50 g/mol
LogP5.12
Rot. Bonds6

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

4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-2-phenylbenzoic acid (PubChem CID 168726493) has the molecular formula C22H15FN2O4S2 and a molecular weight of 454.50 g/mol. Its IUPAC name is 4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-2-phenylbenzoic acid.

Molecular Properties

Compound Name4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-2-phenylbenzoic acid
PubChem CID168726493
Molecular FormulaC22H15FN2O4S2
Molecular Weight454.50 g/mol
Exact Mass454.05
IUPAC Name4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-2-phenylbenzoic acid
SMILESO=C(O)c1ccc(NS(=O)(=O)c2cnc(-c3ccc(F)cc3)s2)cc1-c1ccccc1
InChIInChI=1S/C22H15FN2O4S2/c23-16-8-6-15(7-9-16)21-24-13-20(30-21)31(28,29)25-17-10-11-18(22(26)27)19(12-17)14-4-2-1-3-5-14/h1-13,25H,(H,26,27)
InChIKeyUQGXBBDTRRIRIA-UHFFFAOYSA-N
XLogP5.12
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-2-phenylbenzoic acid?
The IUPAC name of 4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-2-phenylbenzoic acid (CID 168726493) is 4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-2-phenylbenzoic acid.
What is the SMILES notation for 4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-2-phenylbenzoic acid?
The canonical SMILES for 4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-2-phenylbenzoic acid is O=C(O)c1ccc(NS(=O)(=O)c2cnc(-c3ccc(F)cc3)s2)cc1-c1ccccc1.
What is the InChIKey of 4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-2-phenylbenzoic acid?
The InChIKey is UQGXBBDTRRIRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN2O4S2/c23-16-8-6-15(7-9-16)21-24-13-20(30-21)31(28,29)25-17-10-11-18(22(26)27)19(12-17)14-4-2-1-3-5-14/h1-13,25H,(H,26,27).
What are the key properties of 4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-2-phenylbenzoic acid?
4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-2-phenylbenzoic acid has a molecular weight of 454.50 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-2-phenylbenzoic acid is sourced from PubChem (CID 168726493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).