4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]sulfamoyl]benzoic acid

C24H19FN2O4S3 — CID 155279885

IUPAC4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]sulfamoyl]benzoic acid
SMILESCc1sncc1-c1ccc(-c2ccc(F)s2)c(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1
InChIInChI=1S/C24H19FN2O4S3/c1-13-19(12-26-33-13)15-4-7-18(21-8-9-23(25)32-21)20(10-15)27-34(30,31)22-11-16(24(28)29)5-6-17(22)14-2-3-14/h4-12,14,27H,2-3H2,1H3,(H,28,29)
InChIKeyCENJLWKPJZNBJU-UHFFFAOYSA-N
MW514.63 g/mol
LogP6.36
Rot. Bonds7

About 4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]sulfamoyl]benzoic acid

4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]sulfamoyl]benzoic acid (PubChem CID 155279885) has the molecular formula C24H19FN2O4S3 and a molecular weight of 514.63 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]sulfamoyl]benzoic acid
PubChem CID155279885
Molecular FormulaC24H19FN2O4S3
Molecular Weight514.63 g/mol
Exact Mass514.05
IUPAC Name4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]sulfamoyl]benzoic acid
SMILESCc1sncc1-c1ccc(-c2ccc(F)s2)c(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1
InChIInChI=1S/C24H19FN2O4S3/c1-13-19(12-26-33-13)15-4-7-18(21-8-9-23(25)32-21)20(10-15)27-34(30,31)22-11-16(24(28)29)5-6-17(22)14-2-3-14/h4-12,14,27H,2-3H2,1H3,(H,28,29)
InChIKeyCENJLWKPJZNBJU-UHFFFAOYSA-N
XLogP6.36
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]sulfamoyl]benzoic acid (CID 155279885) is 4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]sulfamoyl]benzoic acid is Cc1sncc1-c1ccc(-c2ccc(F)s2)c(NS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c1.
What is the InChIKey of 4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]sulfamoyl]benzoic acid?
The InChIKey is CENJLWKPJZNBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O4S3/c1-13-19(12-26-33-13)15-4-7-18(21-8-9-23(25)32-21)20(10-15)27-34(30,31)22-11-16(24(28)29)5-6-17(22)14-2-3-14/h4-12,14,27H,2-3H2,1H3,(H,28,29).
What are the key properties of 4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]sulfamoyl]benzoic acid?
4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]sulfamoyl]benzoic acid has a molecular weight of 514.63 g/mol, XLogP of 6.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[[2-(5-fluorothiophen-2-yl)-5-(5-methyl-1,2-thiazol-4-yl)phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 155279885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).