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

C21H19F3N2O5S2 — CID 69235525

IUPAC5-[ethyl-[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid
SMILESCCN(c1nc(-c2ccc(OC(F)(F)F)cc2)sc1C)S(=O)(=O)c1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C21H19F3N2O5S2/c1-4-26(33(29,30)16-10-5-12(2)17(11-16)20(27)28)18-13(3)32-19(25-18)14-6-8-15(9-7-14)31-21(22,23)24/h5-11H,4H2,1-3H3,(H,27,28)
InChIKeyJNTZKXVXXWHINF-UHFFFAOYSA-N
MW500.52 g/mol
LogP5.24
Rot. Bonds7

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

5-[ethyl-[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid (PubChem CID 69235525) has the molecular formula C21H19F3N2O5S2 and a molecular weight of 500.52 g/mol. Its IUPAC name is 5-[ethyl-[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[ethyl-[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid
PubChem CID69235525
Molecular FormulaC21H19F3N2O5S2
Molecular Weight500.52 g/mol
Exact Mass500.07
IUPAC Name5-[ethyl-[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid
SMILESCCN(c1nc(-c2ccc(OC(F)(F)F)cc2)sc1C)S(=O)(=O)c1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C21H19F3N2O5S2/c1-4-26(33(29,30)16-10-5-12(2)17(11-16)20(27)28)18-13(3)32-19(25-18)14-6-8-15(9-7-14)31-21(22,23)24/h5-11H,4H2,1-3H3,(H,27,28)
InChIKeyJNTZKXVXXWHINF-UHFFFAOYSA-N
XLogP5.24
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[ethyl-[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 5-[ethyl-[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid (CID 69235525) is 5-[ethyl-[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[ethyl-[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[ethyl-[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid is CCN(c1nc(-c2ccc(OC(F)(F)F)cc2)sc1C)S(=O)(=O)c1ccc(C)c(C(=O)O)c1.
What is the InChIKey of 5-[ethyl-[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid?
The InChIKey is JNTZKXVXXWHINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O5S2/c1-4-26(33(29,30)16-10-5-12(2)17(11-16)20(27)28)18-13(3)32-19(25-18)14-6-8-15(9-7-14)31-21(22,23)24/h5-11H,4H2,1-3H3,(H,27,28).
What are the key properties of 5-[ethyl-[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid?
5-[ethyl-[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid has a molecular weight of 500.52 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl-[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 69235525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).