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

C20H16ClF3N2O4S2 — CID 69232129

IUPAC2-chloro-5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]benzoic acid
SMILESCCN(c1nc(-c2ccc(C(F)(F)F)cc2)sc1C)S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C20H16ClF3N2O4S2/c1-3-26(32(29,30)14-8-9-16(21)15(10-14)19(27)28)17-11(2)31-18(25-17)12-4-6-13(7-5-12)20(22,23)24/h4-10H,3H2,1-2H3,(H,27,28)
InChIKeyITNGWVWSXMBWIZ-UHFFFAOYSA-N
MW504.94 g/mol
LogP5.70
Rot. Bonds6

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

2-chloro-5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]benzoic acid (PubChem CID 69232129) has the molecular formula C20H16ClF3N2O4S2 and a molecular weight of 504.94 g/mol. Its IUPAC name is 2-chloro-5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]benzoic acid
PubChem CID69232129
Molecular FormulaC20H16ClF3N2O4S2
Molecular Weight504.94 g/mol
Exact Mass504.02
IUPAC Name2-chloro-5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]benzoic acid
SMILESCCN(c1nc(-c2ccc(C(F)(F)F)cc2)sc1C)S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C20H16ClF3N2O4S2/c1-3-26(32(29,30)14-8-9-16(21)15(10-14)19(27)28)17-11(2)31-18(25-17)12-4-6-13(7-5-12)20(22,23)24/h4-10H,3H2,1-2H3,(H,27,28)
InChIKeyITNGWVWSXMBWIZ-UHFFFAOYSA-N
XLogP5.70
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.94
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]benzoic acid?
The IUPAC name of 2-chloro-5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]benzoic acid (CID 69232129) is 2-chloro-5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]benzoic acid is CCN(c1nc(-c2ccc(C(F)(F)F)cc2)sc1C)S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]benzoic acid?
The InChIKey is ITNGWVWSXMBWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N2O4S2/c1-3-26(32(29,30)14-8-9-16(21)15(10-14)19(27)28)17-11(2)31-18(25-17)12-4-6-13(7-5-12)20(22,23)24/h4-10H,3H2,1-2H3,(H,27,28).
What are the key properties of 2-chloro-5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]benzoic acid?
2-chloro-5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]benzoic acid has a molecular weight of 504.94 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 69232129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).