methyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-methylbenzoate

C20H19ClN2O4S2 — CID 69235703

IUPACmethyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-methylbenzoate
SMILESCCN(c1csc(-c2ccc(Cl)cc2)n1)S(=O)(=O)c1ccc(C)c(C(=O)OC)c1
InChIInChI=1S/C20H19ClN2O4S2/c1-4-23(18-12-28-19(22-18)14-6-8-15(21)9-7-14)29(25,26)16-10-5-13(2)17(11-16)20(24)27-3/h5-12H,4H2,1-3H3
InChIKeyVHKMIEMXHVSWQF-UHFFFAOYSA-N
MW450.97 g/mol
LogP4.77
Rot. Bonds6

About methyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-methylbenzoate

methyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-methylbenzoate (PubChem CID 69235703) has the molecular formula C20H19ClN2O4S2 and a molecular weight of 450.97 g/mol. Its IUPAC name is methyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-methylbenzoate
PubChem CID69235703
Molecular FormulaC20H19ClN2O4S2
Molecular Weight450.97 g/mol
Exact Mass450.05
IUPAC Namemethyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-methylbenzoate
SMILESCCN(c1csc(-c2ccc(Cl)cc2)n1)S(=O)(=O)c1ccc(C)c(C(=O)OC)c1
InChIInChI=1S/C20H19ClN2O4S2/c1-4-23(18-12-28-19(22-18)14-6-8-15(21)9-7-14)29(25,26)16-10-5-13(2)17(11-16)20(24)27-3/h5-12H,4H2,1-3H3
InChIKeyVHKMIEMXHVSWQF-UHFFFAOYSA-N
XLogP4.77
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-methylbenzoate?
The IUPAC name of methyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-methylbenzoate (CID 69235703) is methyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-methylbenzoate.
What is the SMILES notation for methyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-methylbenzoate?
The canonical SMILES for methyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-methylbenzoate is CCN(c1csc(-c2ccc(Cl)cc2)n1)S(=O)(=O)c1ccc(C)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-methylbenzoate?
The InChIKey is VHKMIEMXHVSWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4S2/c1-4-23(18-12-28-19(22-18)14-6-8-15(21)9-7-14)29(25,26)16-10-5-13(2)17(11-16)20(24)27-3/h5-12H,4H2,1-3H3.
What are the key properties of methyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-methylbenzoate?
methyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-methylbenzoate has a molecular weight of 450.97 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-methylbenzoate is sourced from PubChem (CID 69235703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).