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

C17H13FN2O4S2 — CID 167476440

IUPAC4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-2-methylbenzoic acid
SMILESCc1cc(NS(=O)(=O)c2cnc(-c3ccc(F)cc3)s2)ccc1C(=O)O
InChIInChI=1S/C17H13FN2O4S2/c1-10-8-13(6-7-14(10)17(21)22)20-26(23,24)15-9-19-16(25-15)11-2-4-12(18)5-3-11/h2-9,20H,1H3,(H,21,22)
InChIKeyDSZYCBJLQVIHPP-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.76
Rot. Bonds5

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

4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-2-methylbenzoic acid (PubChem CID 167476440) has the molecular formula C17H13FN2O4S2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-2-methylbenzoic acid
PubChem CID167476440
Molecular FormulaC17H13FN2O4S2
Molecular Weight392.43 g/mol
Exact Mass392.03
IUPAC Name4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-2-methylbenzoic acid
SMILESCc1cc(NS(=O)(=O)c2cnc(-c3ccc(F)cc3)s2)ccc1C(=O)O
InChIInChI=1S/C17H13FN2O4S2/c1-10-8-13(6-7-14(10)17(21)22)20-26(23,24)15-9-19-16(25-15)11-2-4-12(18)5-3-11/h2-9,20H,1H3,(H,21,22)
InChIKeyDSZYCBJLQVIHPP-UHFFFAOYSA-N
XLogP3.76
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.76
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-methylbenzoic acid?
The IUPAC name of 4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-2-methylbenzoic acid (CID 167476440) is 4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-2-methylbenzoic acid?
The canonical SMILES for 4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-2-methylbenzoic acid is Cc1cc(NS(=O)(=O)c2cnc(-c3ccc(F)cc3)s2)ccc1C(=O)O.
What is the InChIKey of 4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-2-methylbenzoic acid?
The InChIKey is DSZYCBJLQVIHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O4S2/c1-10-8-13(6-7-14(10)17(21)22)20-26(23,24)15-9-19-16(25-15)11-2-4-12(18)5-3-11/h2-9,20H,1H3,(H,21,22).
What are the key properties of 4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-2-methylbenzoic acid?
4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-2-methylbenzoic acid has a molecular weight of 392.43 g/mol, XLogP of 3.76, 5 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-methylbenzoic acid is sourced from PubChem (CID 167476440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).