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

C19H17FN2O4S2 — CID 69234122

IUPAC5-[ethyl-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid
SMILESCCN(c1csc(-c2ccc(F)cc2)n1)S(=O)(=O)c1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C19H17FN2O4S2/c1-3-22(17-11-27-18(21-17)13-5-7-14(20)8-6-13)28(25,26)15-9-4-12(2)16(10-15)19(23)24/h4-11H,3H2,1-2H3,(H,23,24)
InChIKeyTVOXNMPGRHLWJO-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.17
Rot. Bonds6

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

5-[ethyl-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid (PubChem CID 69234122) has the molecular formula C19H17FN2O4S2 and a molecular weight of 420.49 g/mol. Its IUPAC name is 5-[ethyl-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[ethyl-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid
PubChem CID69234122
Molecular FormulaC19H17FN2O4S2
Molecular Weight420.49 g/mol
Exact Mass420.06
IUPAC Name5-[ethyl-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid
SMILESCCN(c1csc(-c2ccc(F)cc2)n1)S(=O)(=O)c1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C19H17FN2O4S2/c1-3-22(17-11-27-18(21-17)13-5-7-14(20)8-6-13)28(25,26)15-9-4-12(2)16(10-15)19(23)24/h4-11H,3H2,1-2H3,(H,23,24)
InChIKeyTVOXNMPGRHLWJO-UHFFFAOYSA-N
XLogP4.17
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[ethyl-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 5-[ethyl-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid (CID 69234122) is 5-[ethyl-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[ethyl-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[ethyl-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid is CCN(c1csc(-c2ccc(F)cc2)n1)S(=O)(=O)c1ccc(C)c(C(=O)O)c1.
What is the InChIKey of 5-[ethyl-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid?
The InChIKey is TVOXNMPGRHLWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O4S2/c1-3-22(17-11-27-18(21-17)13-5-7-14(20)8-6-13)28(25,26)15-9-4-12(2)16(10-15)19(23)24/h4-11H,3H2,1-2H3,(H,23,24).
What are the key properties of 5-[ethyl-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid?
5-[ethyl-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid has a molecular weight of 420.49 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 69234122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).