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

C17H10F4N2O5S2 — CID 167475365

IUPAC4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-3-(trifluoromethoxy)benzoic acid
SMILESO=C(O)c1ccc(NS(=O)(=O)c2cnc(-c3ccc(F)cc3)s2)c(OC(F)(F)F)c1
InChIInChI=1S/C17H10F4N2O5S2/c18-11-4-1-9(2-5-11)15-22-8-14(29-15)30(26,27)23-12-6-3-10(16(24)25)7-13(12)28-17(19,20)21/h1-8,23H,(H,24,25)
InChIKeyXXQQOHNFCLDNSJ-UHFFFAOYSA-N
MW462.40 g/mol
LogP4.35
Rot. Bonds6

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

4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-3-(trifluoromethoxy)benzoic acid (PubChem CID 167475365) has the molecular formula C17H10F4N2O5S2 and a molecular weight of 462.40 g/mol. Its IUPAC name is 4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-3-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-3-(trifluoromethoxy)benzoic acid
PubChem CID167475365
Molecular FormulaC17H10F4N2O5S2
Molecular Weight462.40 g/mol
Exact Mass462.00
IUPAC Name4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-3-(trifluoromethoxy)benzoic acid
SMILESO=C(O)c1ccc(NS(=O)(=O)c2cnc(-c3ccc(F)cc3)s2)c(OC(F)(F)F)c1
InChIInChI=1S/C17H10F4N2O5S2/c18-11-4-1-9(2-5-11)15-22-8-14(29-15)30(26,27)23-12-6-3-10(16(24)25)7-13(12)28-17(19,20)21/h1-8,23H,(H,24,25)
InChIKeyXXQQOHNFCLDNSJ-UHFFFAOYSA-N
XLogP4.35
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.40
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-3-(trifluoromethoxy)benzoic acid?
The IUPAC name of 4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-3-(trifluoromethoxy)benzoic acid (CID 167475365) is 4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-3-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-3-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-3-(trifluoromethoxy)benzoic acid is O=C(O)c1ccc(NS(=O)(=O)c2cnc(-c3ccc(F)cc3)s2)c(OC(F)(F)F)c1.
What is the InChIKey of 4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-3-(trifluoromethoxy)benzoic acid?
The InChIKey is XXQQOHNFCLDNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F4N2O5S2/c18-11-4-1-9(2-5-11)15-22-8-14(29-15)30(26,27)23-12-6-3-10(16(24)25)7-13(12)28-17(19,20)21/h1-8,23H,(H,24,25).
What are the key properties of 4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-3-(trifluoromethoxy)benzoic acid?
4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-3-(trifluoromethoxy)benzoic acid has a molecular weight of 462.40 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfonylamino]-3-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 167475365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).