methyl 5-[ethyl-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate

C23H26N2O4S2 — CID 69234072

IUPACmethyl 5-[ethyl-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate
SMILESCCN(c1nc(-c2ccc(C)cc2)sc1C)S(=O)(=O)c1cc(C)c(C)c(C(=O)OC)c1
InChIInChI=1S/C23H26N2O4S2/c1-7-25(21-17(5)30-22(24-21)18-10-8-14(2)9-11-18)31(27,28)19-12-15(3)16(4)20(13-19)23(26)29-6/h8-13H,7H2,1-6H3
InChIKeyGZISTHBZHLHGHR-UHFFFAOYSA-N
MW458.61 g/mol
LogP5.05
Rot. Bonds6

About methyl 5-[ethyl-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate

methyl 5-[ethyl-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate (PubChem CID 69234072) has the molecular formula C23H26N2O4S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is methyl 5-[ethyl-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 5-[ethyl-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate
PubChem CID69234072
Molecular FormulaC23H26N2O4S2
Molecular Weight458.61 g/mol
Exact Mass458.13
IUPAC Namemethyl 5-[ethyl-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate
SMILESCCN(c1nc(-c2ccc(C)cc2)sc1C)S(=O)(=O)c1cc(C)c(C)c(C(=O)OC)c1
InChIInChI=1S/C23H26N2O4S2/c1-7-25(21-17(5)30-22(24-21)18-10-8-14(2)9-11-18)31(27,28)19-12-15(3)16(4)20(13-19)23(26)29-6/h8-13H,7H2,1-6H3
InChIKeyGZISTHBZHLHGHR-UHFFFAOYSA-N
XLogP5.05
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[ethyl-(5-methyl-2-phenyl-1,3-thiazol-4-yl)sulfamoyl]-2,3-dimethylbenzoic acid
CID 69235589
5-[ethyl-[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid
CID 69235525
methyl 5-[[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2,3-dimethylbenzoate
CID 69236040
methyl 5-[ethyl-(4-pyridin-4-yloxyphenyl)sulfamoyl]-2,3-dimethylbenzoate
CID 69236510
2-chloro-5-[ethyl-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]benzoic acid
CID 69232129
methyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-methylbenzoate
CID 69235703
methyl 5-[[4-(3-chloro-4-fluorophenoxy)phenyl]-ethylsulfamoyl]-2,3-dimethylbenzoate
CID 69233929
methyl 5-[ethyl-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoate
CID 69235124
methyl 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl-ethylsulfamoyl]-2,3-dimethylbenzoate
CID 87745941
methyl 5-[ethyl-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoate
CID 69237514
methyl 5-[ethyl-[4-(4-methoxyphenoxy)phenyl]sulfanylsulfamoyl]-2,3-dimethylbenzoate
CID 87746120
5-[ethyl-[2-(4-methylphenyl)-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid
CID 69236674

Frequently Asked Questions

What is the IUPAC name of methyl 5-[ethyl-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate?
The IUPAC name of methyl 5-[ethyl-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate (CID 69234072) is methyl 5-[ethyl-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate.
What is the SMILES notation for methyl 5-[ethyl-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate?
The canonical SMILES for methyl 5-[ethyl-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate is CCN(c1nc(-c2ccc(C)cc2)sc1C)S(=O)(=O)c1cc(C)c(C)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[ethyl-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate?
The InChIKey is GZISTHBZHLHGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S2/c1-7-25(21-17(5)30-22(24-21)18-10-8-14(2)9-11-18)31(27,28)19-12-15(3)16(4)20(13-19)23(26)29-6/h8-13H,7H2,1-6H3.
What are the key properties of methyl 5-[ethyl-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate?
methyl 5-[ethyl-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate has a molecular weight of 458.61 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[ethyl-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate is sourced from PubChem (CID 69234072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).