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

C21H19F3N2O4S2 — CID 69235124

IUPACmethyl 5-[ethyl-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoate
SMILESCCN(c1csc(-c2ccc(C(F)(F)F)cc2)n1)S(=O)(=O)c1ccc(C)c(C(=O)OC)c1
InChIInChI=1S/C21H19F3N2O4S2/c1-4-26(32(28,29)16-10-5-13(2)17(11-16)20(27)30-3)18-12-31-19(25-18)14-6-8-15(9-7-14)21(22,23)24/h5-12H,4H2,1-3H3
InChIKeyGIKADHLPZCSTTP-UHFFFAOYSA-N
MW484.52 g/mol
LogP5.14
Rot. Bonds6

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

methyl 5-[ethyl-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoate (PubChem CID 69235124) has the molecular formula C21H19F3N2O4S2 and a molecular weight of 484.52 g/mol. Its IUPAC name is methyl 5-[ethyl-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[ethyl-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoate
PubChem CID69235124
Molecular FormulaC21H19F3N2O4S2
Molecular Weight484.52 g/mol
Exact Mass484.07
IUPAC Namemethyl 5-[ethyl-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoate
SMILESCCN(c1csc(-c2ccc(C(F)(F)F)cc2)n1)S(=O)(=O)c1ccc(C)c(C(=O)OC)c1
InChIInChI=1S/C21H19F3N2O4S2/c1-4-26(32(28,29)16-10-5-13(2)17(11-16)20(27)30-3)18-12-31-19(25-18)14-6-8-15(9-7-14)21(22,23)24/h5-12H,4H2,1-3H3
InChIKeyGIKADHLPZCSTTP-UHFFFAOYSA-N
XLogP5.14
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.52
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-[ethyl-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoate
CID 69237514
methyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-methylbenzoate
CID 69235703
5-[ethyl-[2-(4-methylphenyl)-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid
CID 69236674
5-[[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-ethylbenzoic acid
CID 69236405
methyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-propylsulfamoyl]-2-ethylbenzoate
CID 90812928
methyl 5-[[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2,3-dimethylbenzoate
CID 69236040
methyl 5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]-2-methylbenzoate
CID 69235853
2-chloro-5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]benzoic acid
CID 69232129
methyl 5-[[4-(2-tert-butyl-1,3-thiazol-4-yl)phenoxy]-ethylsulfamoyl]-2-methylbenzoate
CID 87747264
5-[ethyl-[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid
CID 69235525
methyl 5-[ethyl-[4-(4-propan-2-yloxyphenyl)phenyl]sulfamoyl]-2-methylbenzoate
CID 69235120
methyl 5-[(4-tert-butylphenyl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate
CID 87745404

Frequently Asked Questions

What is the IUPAC name of methyl 5-[ethyl-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoate?
The IUPAC name of methyl 5-[ethyl-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoate (CID 69235124) is methyl 5-[ethyl-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoate.
What is the SMILES notation for methyl 5-[ethyl-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoate?
The canonical SMILES for methyl 5-[ethyl-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoate is CCN(c1csc(-c2ccc(C(F)(F)F)cc2)n1)S(=O)(=O)c1ccc(C)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[ethyl-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoate?
The InChIKey is GIKADHLPZCSTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O4S2/c1-4-26(32(28,29)16-10-5-13(2)17(11-16)20(27)30-3)18-12-31-19(25-18)14-6-8-15(9-7-14)21(22,23)24/h5-12H,4H2,1-3H3.
What are the key properties of methyl 5-[ethyl-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoate?
methyl 5-[ethyl-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoate has a molecular weight of 484.52 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[ethyl-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoate is sourced from PubChem (CID 69235124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).