methyl 5-[[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2,3-dimethylbenzoate

C21H20ClFN2O4S2 — CID 69233461

IUPACmethyl 5-[[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2,3-dimethylbenzoate
SMILESCCN(c1csc(-c2ccc(F)c(Cl)c2)n1)S(=O)(=O)c1cc(C)c(C)c(C(=O)OC)c1
InChIInChI=1S/C21H20ClFN2O4S2/c1-5-25(19-11-30-20(24-19)14-6-7-18(23)17(22)9-14)31(27,28)15-8-12(2)13(3)16(10-15)21(26)29-4/h6-11H,5H2,1-4H3
InChIKeyQEKLBQMXHJUWJO-UHFFFAOYSA-N
MW482.99 g/mol
LogP5.22
Rot. Bonds6

About methyl 5-[[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2,3-dimethylbenzoate

methyl 5-[[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2,3-dimethylbenzoate (PubChem CID 69233461) has the molecular formula C21H20ClFN2O4S2 and a molecular weight of 482.99 g/mol. Its IUPAC name is methyl 5-[[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2,3-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 5-[[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2,3-dimethylbenzoate
PubChem CID69233461
Molecular FormulaC21H20ClFN2O4S2
Molecular Weight482.99 g/mol
Exact Mass482.05
IUPAC Namemethyl 5-[[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2,3-dimethylbenzoate
SMILESCCN(c1csc(-c2ccc(F)c(Cl)c2)n1)S(=O)(=O)c1cc(C)c(C)c(C(=O)OC)c1
InChIInChI=1S/C21H20ClFN2O4S2/c1-5-25(19-11-30-20(24-19)14-6-7-18(23)17(22)9-14)31(27,28)15-8-12(2)13(3)16(10-15)21(26)29-4/h6-11H,5H2,1-4H3
InChIKeyQEKLBQMXHJUWJO-UHFFFAOYSA-N
XLogP5.22
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.99
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2,3-dimethylbenzoate?
The IUPAC name of methyl 5-[[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2,3-dimethylbenzoate (CID 69233461) is methyl 5-[[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2,3-dimethylbenzoate.
What is the SMILES notation for methyl 5-[[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2,3-dimethylbenzoate?
The canonical SMILES for methyl 5-[[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2,3-dimethylbenzoate is CCN(c1csc(-c2ccc(F)c(Cl)c2)n1)S(=O)(=O)c1cc(C)c(C)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2,3-dimethylbenzoate?
The InChIKey is QEKLBQMXHJUWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O4S2/c1-5-25(19-11-30-20(24-19)14-6-7-18(23)17(22)9-14)31(27,28)15-8-12(2)13(3)16(10-15)21(26)29-4/h6-11H,5H2,1-4H3.
What are the key properties of methyl 5-[[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2,3-dimethylbenzoate?
methyl 5-[[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2,3-dimethylbenzoate has a molecular weight of 482.99 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-(3-chloro-4-fluorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2,3-dimethylbenzoate is sourced from PubChem (CID 69233461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).