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

C19H15FN2O4S2 — CID 167476003

IUPAC3-cyclopropyl-4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
SMILESO=C(O)c1ccc(NS(=O)(=O)c2csc(-c3ccc(F)cc3)n2)c(C2CC2)c1
InChIInChI=1S/C19H15FN2O4S2/c20-14-6-3-12(4-7-14)18-21-17(10-27-18)28(25,26)22-16-8-5-13(19(23)24)9-15(16)11-1-2-11/h3-11,22H,1-2H2,(H,23,24)
InChIKeyDBQQAVILXHMEBC-UHFFFAOYSA-N
MW418.47 g/mol
LogP4.33
Rot. Bonds6

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

3-cyclopropyl-4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid (PubChem CID 167476003) has the molecular formula C19H15FN2O4S2 and a molecular weight of 418.47 g/mol. Its IUPAC name is 3-cyclopropyl-4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-cyclopropyl-4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
PubChem CID167476003
Molecular FormulaC19H15FN2O4S2
Molecular Weight418.47 g/mol
Exact Mass418.05
IUPAC Name3-cyclopropyl-4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
SMILESO=C(O)c1ccc(NS(=O)(=O)c2csc(-c3ccc(F)cc3)n2)c(C2CC2)c1
InChIInChI=1S/C19H15FN2O4S2/c20-14-6-3-12(4-7-14)18-21-17(10-27-18)28(25,26)22-16-8-5-13(19(23)24)9-15(16)11-1-2-11/h3-11,22H,1-2H2,(H,23,24)
InChIKeyDBQQAVILXHMEBC-UHFFFAOYSA-N
XLogP4.33
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-fluoro-2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 51131753
3-methoxy-4-[[2-[4-[4-(trifluoromethoxy)cyclohexyl]phenyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167475499
4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxy-N-methylsulfonylbenzamide
CID 167475461
N-(2,4-dihydroxyphenyl)-2-(4-fluorophenyl)-1,3-thiazole-4-sulfonamide
CID 167475542
4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfonylamino]-N-hydroxy-3-methoxy-N-methylbenzamide
CID 167476420
4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfonylamino]-2-hydroxybenzoic acid
CID 167476238
4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
CID 167476058
4-[[2-(2-fluoro-4-phenylphenyl)-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
CID 167476801
4-[(2-phenyl-1,3-thiazol-4-yl)sulfonylamino]benzoic acid
CID 167475368
2-(4-fluorophenyl)-N-(4-hydroxyphenyl)-1,3-thiazole-4-sulfonamide
CID 167476558
4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfonylamino]-2-methoxybenzoic acid
CID 168726509
4-[[2-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]-1,3-thiazol-4-yl]sulfonylamino]-2-fluoro-5-methoxybenzoic acid
CID 168726464

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
The IUPAC name of 3-cyclopropyl-4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid (CID 167476003) is 3-cyclopropyl-4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid.
What is the SMILES notation for 3-cyclopropyl-4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
The canonical SMILES for 3-cyclopropyl-4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid is O=C(O)c1ccc(NS(=O)(=O)c2csc(-c3ccc(F)cc3)n2)c(C2CC2)c1.
What is the InChIKey of 3-cyclopropyl-4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
The InChIKey is DBQQAVILXHMEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O4S2/c20-14-6-3-12(4-7-14)18-21-17(10-27-18)28(25,26)22-16-8-5-13(19(23)24)9-15(16)11-1-2-11/h3-11,22H,1-2H2,(H,23,24).
What are the key properties of 3-cyclopropyl-4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid?
3-cyclopropyl-4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid has a molecular weight of 418.47 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfonylamino]benzoic acid is sourced from PubChem (CID 167476003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).