[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate

C21H21N3O5S2 — CID 55310716

IUPAC[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)OCC(=O)Nc3nc(C)cs3)cc2)cc1
InChIInChI=1S/C21H21N3O5S2/c1-14-4-10-18(11-5-14)31(27,28)24(3)17-8-6-16(7-9-17)20(26)29-12-19(25)23-21-22-15(2)13-30-21/h4-11,13H,12H2,1-3H3,(H,22,23,25)
InChIKeyCTYRZHAZPMPQQR-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.38
Rot. Bonds7

About [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate

[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate (PubChem CID 55310716) has the molecular formula C21H21N3O5S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
PubChem CID55310716
Molecular FormulaC21H21N3O5S2
Molecular Weight459.55 g/mol
Exact Mass459.09
IUPAC Name[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)OCC(=O)Nc3nc(C)cs3)cc2)cc1
InChIInChI=1S/C21H21N3O5S2/c1-14-4-10-18(11-5-14)31(27,28)24(3)17-8-6-16(7-9-17)20(26)29-12-19(25)23-21-22-15(2)13-30-21/h4-11,13H,12H2,1-3H3,(H,22,23,25)
InChIKeyCTYRZHAZPMPQQR-UHFFFAOYSA-N
XLogP3.38
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate with MolForge

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Related Compounds

[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 55310705
4-[methyl(phenyl)sulfamoyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 4177546
[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23831481
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 16514934
[2-(2,6-diethylanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 4802880
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 16533371
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 16551488
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 16514948
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 16514939
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2652498
[2-(3,5-difluoroanilino)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 36501143
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 23905623

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate?
The IUPAC name of [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate (CID 55310716) is [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate?
The canonical SMILES for [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate is Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)OCC(=O)Nc3nc(C)cs3)cc2)cc1.
What is the InChIKey of [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate?
The InChIKey is CTYRZHAZPMPQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S2/c1-14-4-10-18(11-5-14)31(27,28)24(3)17-8-6-16(7-9-17)20(26)29-12-19(25)23-21-22-15(2)13-30-21/h4-11,13H,12H2,1-3H3,(H,22,23,25).
What are the key properties of [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate?
[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate has a molecular weight of 459.55 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 55310716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).