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

C23H24ClFN2O4S2 — CID 69232199

IUPACmethyl 5-[[2-(3-chloro-4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-propan-2-ylbenzoate
SMILESCCN(c1nc(-c2ccc(F)c(Cl)c2)sc1C)S(=O)(=O)c1ccc(C(C)C)c(C(=O)OC)c1
InChIInChI=1S/C23H24ClFN2O4S2/c1-6-27(21-14(4)32-22(26-21)15-7-10-20(25)19(24)11-15)33(29,30)16-8-9-17(13(2)3)18(12-16)23(28)31-5/h7-13H,6H2,1-5H3
InChIKeyQZIBPDREMLNXTP-UHFFFAOYSA-N
MW511.04 g/mol
LogP6.04
Rot. Bonds7

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

methyl 5-[[2-(3-chloro-4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-propan-2-ylbenzoate (PubChem CID 69232199) has the molecular formula C23H24ClFN2O4S2 and a molecular weight of 511.04 g/mol. Its IUPAC name is methyl 5-[[2-(3-chloro-4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-propan-2-ylbenzoate.

Molecular Properties

Compound Namemethyl 5-[[2-(3-chloro-4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-propan-2-ylbenzoate
PubChem CID69232199
Molecular FormulaC23H24ClFN2O4S2
Molecular Weight511.04 g/mol
Exact Mass510.09
IUPAC Namemethyl 5-[[2-(3-chloro-4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-propan-2-ylbenzoate
SMILESCCN(c1nc(-c2ccc(F)c(Cl)c2)sc1C)S(=O)(=O)c1ccc(C(C)C)c(C(=O)OC)c1
InChIInChI=1S/C23H24ClFN2O4S2/c1-6-27(21-14(4)32-22(26-21)15-7-10-20(25)19(24)11-15)33(29,30)16-8-9-17(13(2)3)18(12-16)23(28)31-5/h7-13H,6H2,1-5H3
InChIKeyQZIBPDREMLNXTP-UHFFFAOYSA-N
XLogP6.04
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.04
LogP ≤ 56.04
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)-5-methyl-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-propan-2-ylbenzoate?
The IUPAC name of methyl 5-[[2-(3-chloro-4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-propan-2-ylbenzoate (CID 69232199) is methyl 5-[[2-(3-chloro-4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-propan-2-ylbenzoate.
What is the SMILES notation for methyl 5-[[2-(3-chloro-4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-propan-2-ylbenzoate?
The canonical SMILES for methyl 5-[[2-(3-chloro-4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-propan-2-ylbenzoate is CCN(c1nc(-c2ccc(F)c(Cl)c2)sc1C)S(=O)(=O)c1ccc(C(C)C)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[[2-(3-chloro-4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-propan-2-ylbenzoate?
The InChIKey is QZIBPDREMLNXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN2O4S2/c1-6-27(21-14(4)32-22(26-21)15-7-10-20(25)19(24)11-15)33(29,30)16-8-9-17(13(2)3)18(12-16)23(28)31-5/h7-13H,6H2,1-5H3.
What are the key properties of methyl 5-[[2-(3-chloro-4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-propan-2-ylbenzoate?
methyl 5-[[2-(3-chloro-4-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-propan-2-ylbenzoate has a molecular weight of 511.04 g/mol, XLogP of 6.04, 7 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)-5-methyl-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-propan-2-ylbenzoate is sourced from PubChem (CID 69232199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).