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

C16H11FN2O4S2 — CID 166377551

IUPAC3-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzoic acid
SMILESO=C(O)c1cccc(NS(=O)(=O)c2cnc(-c3ccc(F)cc3)s2)c1
InChIInChI=1S/C16H11FN2O4S2/c17-12-6-4-10(5-7-12)15-18-9-14(24-15)25(22,23)19-13-3-1-2-11(8-13)16(20)21/h1-9,19H,(H,20,21)
InChIKeyVHGFQORMDPYLBG-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.45
Rot. Bonds5

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

3-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzoic acid (PubChem CID 166377551) has the molecular formula C16H11FN2O4S2 and a molecular weight of 378.41 g/mol. Its IUPAC name is 3-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzoic acid
PubChem CID166377551
Molecular FormulaC16H11FN2O4S2
Molecular Weight378.41 g/mol
Exact Mass378.01
IUPAC Name3-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzoic acid
SMILESO=C(O)c1cccc(NS(=O)(=O)c2cnc(-c3ccc(F)cc3)s2)c1
InChIInChI=1S/C16H11FN2O4S2/c17-12-6-4-10(5-7-12)15-18-9-14(24-15)25(22,23)19-13-3-1-2-11(8-13)16(20)21/h1-9,19H,(H,20,21)
InChIKeyVHGFQORMDPYLBG-UHFFFAOYSA-N
XLogP3.45
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzoic acid?
The IUPAC name of 3-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzoic acid (CID 166377551) is 3-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzoic acid.
What is the SMILES notation for 3-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzoic acid?
The canonical SMILES for 3-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzoic acid is O=C(O)c1cccc(NS(=O)(=O)c2cnc(-c3ccc(F)cc3)s2)c1.
What is the InChIKey of 3-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzoic acid?
The InChIKey is VHGFQORMDPYLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O4S2/c17-12-6-4-10(5-7-12)15-18-9-14(24-15)25(22,23)19-13-3-1-2-11(8-13)16(20)21/h1-9,19H,(H,20,21).
What are the key properties of 3-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzoic acid?
3-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzoic acid has a molecular weight of 378.41 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]benzoic acid is sourced from PubChem (CID 166377551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).