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

C20H17F3N2O4S2 — CID 69232589

IUPAC5-[ethyl-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid
SMILESCCN(c1csc(-c2ccc(C(F)(F)F)cc2)n1)S(=O)(=O)c1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C20H17F3N2O4S2/c1-3-25(31(28,29)15-9-4-12(2)16(10-15)19(26)27)17-11-30-18(24-17)13-5-7-14(8-6-13)20(21,22)23/h4-11H,3H2,1-2H3,(H,26,27)
InChIKeyBQARYDZMGQJKRL-UHFFFAOYSA-N
MW470.49 g/mol
LogP5.05
Rot. Bonds6

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

5-[ethyl-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid (PubChem CID 69232589) has the molecular formula C20H17F3N2O4S2 and a molecular weight of 470.49 g/mol. Its IUPAC name is 5-[ethyl-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[ethyl-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid
PubChem CID69232589
Molecular FormulaC20H17F3N2O4S2
Molecular Weight470.49 g/mol
Exact Mass470.06
IUPAC Name5-[ethyl-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid
SMILESCCN(c1csc(-c2ccc(C(F)(F)F)cc2)n1)S(=O)(=O)c1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C20H17F3N2O4S2/c1-3-25(31(28,29)15-9-4-12(2)16(10-15)19(26)27)17-11-30-18(24-17)13-5-7-14(8-6-13)20(21,22)23/h4-11H,3H2,1-2H3,(H,26,27)
InChIKeyBQARYDZMGQJKRL-UHFFFAOYSA-N
XLogP5.05
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.49
LogP ≤ 55.05
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-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 5-[ethyl-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid (CID 69232589) is 5-[ethyl-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[ethyl-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[ethyl-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid is CCN(c1csc(-c2ccc(C(F)(F)F)cc2)n1)S(=O)(=O)c1ccc(C)c(C(=O)O)c1.
What is the InChIKey of 5-[ethyl-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid?
The InChIKey is BQARYDZMGQJKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O4S2/c1-3-25(31(28,29)15-9-4-12(2)16(10-15)19(26)27)17-11-30-18(24-17)13-5-7-14(8-6-13)20(21,22)23/h4-11H,3H2,1-2H3,(H,26,27).
What are the key properties of 5-[ethyl-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid?
5-[ethyl-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid has a molecular weight of 470.49 g/mol, XLogP of 5.05, 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-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 69232589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).