methyl 2-methyl-5-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfamoyl]benzoate

C21H19F3N2O4S2 — CID 59706625

IUPACmethyl 2-methyl-5-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfamoyl]benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)NCCc2csc(-c3ccc(C(F)(F)F)cc3)n2)ccc1C
InChIInChI=1S/C21H19F3N2O4S2/c1-13-3-8-17(11-18(13)20(27)30-2)32(28,29)25-10-9-16-12-31-19(26-16)14-4-6-15(7-5-14)21(22,23)24/h3-8,11-12,25H,9-10H2,1-2H3
InChIKeyFKZVCRASHFGCEL-UHFFFAOYSA-N
MW484.52 g/mol
LogP4.44
Rot. Bonds7

About methyl 2-methyl-5-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfamoyl]benzoate

methyl 2-methyl-5-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfamoyl]benzoate (PubChem CID 59706625) has the molecular formula C21H19F3N2O4S2 and a molecular weight of 484.52 g/mol. Its IUPAC name is methyl 2-methyl-5-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfamoyl]benzoate
PubChem CID59706625
Molecular FormulaC21H19F3N2O4S2
Molecular Weight484.52 g/mol
Exact Mass484.07
IUPAC Namemethyl 2-methyl-5-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfamoyl]benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)NCCc2csc(-c3ccc(C(F)(F)F)cc3)n2)ccc1C
InChIInChI=1S/C21H19F3N2O4S2/c1-13-3-8-17(11-18(13)20(27)30-2)32(28,29)25-10-9-16-12-31-19(26-16)14-4-6-15(7-5-14)21(22,23)24/h3-8,11-12,25H,9-10H2,1-2H3
InChIKeyFKZVCRASHFGCEL-UHFFFAOYSA-N
XLogP4.44
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfamoyl]benzoate?
The IUPAC name of methyl 2-methyl-5-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfamoyl]benzoate (CID 59706625) is methyl 2-methyl-5-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfamoyl]benzoate.
What is the SMILES notation for methyl 2-methyl-5-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfamoyl]benzoate?
The canonical SMILES for methyl 2-methyl-5-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfamoyl]benzoate is COC(=O)c1cc(S(=O)(=O)NCCc2csc(-c3ccc(C(F)(F)F)cc3)n2)ccc1C.
What is the InChIKey of methyl 2-methyl-5-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfamoyl]benzoate?
The InChIKey is FKZVCRASHFGCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O4S2/c1-13-3-8-17(11-18(13)20(27)30-2)32(28,29)25-10-9-16-12-31-19(26-16)14-4-6-15(7-5-14)21(22,23)24/h3-8,11-12,25H,9-10H2,1-2H3.
What are the key properties of methyl 2-methyl-5-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfamoyl]benzoate?
methyl 2-methyl-5-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfamoyl]benzoate has a molecular weight of 484.52 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfamoyl]benzoate is sourced from PubChem (CID 59706625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).