ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate

C24H21N3O5S2 — CID 5123894

IUPACethyl 2-[[2-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(C)cc3)sc2c1
InChIInChI=1S/C24H21N3O5S2/c1-3-32-23(29)16-10-13-20-21(14-16)33-24(25-20)26-22(28)18-6-4-5-7-19(18)27-34(30,31)17-11-8-15(2)9-12-17/h4-14,27H,3H2,1-2H3,(H,25,26,28)
InChIKeyQGLPZTVQUFIADK-UHFFFAOYSA-N
MW495.58 g/mol
LogP4.83
Rot. Bonds7

About ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 5123894) has the molecular formula C24H21N3O5S2 and a molecular weight of 495.58 g/mol. Its IUPAC name is ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID5123894
Molecular FormulaC24H21N3O5S2
Molecular Weight495.58 g/mol
Exact Mass495.09
IUPAC Nameethyl 2-[[2-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(C)cc3)sc2c1
InChIInChI=1S/C24H21N3O5S2/c1-3-32-23(29)16-10-13-20-21(14-16)33-24(25-20)26-22(28)18-6-4-5-7-19(18)27-34(30,31)17-11-8-15(2)9-12-17/h4-14,27H,3H2,1-2H3,(H,25,26,28)
InChIKeyQGLPZTVQUFIADK-UHFFFAOYSA-N
XLogP4.83
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

4-[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid
CID 108782581
ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 41151414
ethyl 2-[(3-propan-2-ylsulfonylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 41147982
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 3432059
ethyl 2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 27400288
N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-(4-methylbenzoyl)benzamide
CID 4671611
ethyl 4-[[2-(benzenesulfonamido)benzoyl]amino]-3-chlorobenzoate
CID 92679847
2-[(3,4-difluorophenyl)sulfonylamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 2374730
ethyl 2-[(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
CID 43854833
ethyl 2-[[2-(4-fluorophenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 41151824
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 3992916
ethyl 2-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 121041079

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate (CID 5123894) is ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(C)cc3)sc2c1.
What is the InChIKey of ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is QGLPZTVQUFIADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5S2/c1-3-32-23(29)16-10-13-20-21(14-16)33-24(25-20)26-22(28)18-6-4-5-7-19(18)27-34(30,31)17-11-8-15(2)9-12-17/h4-14,27H,3H2,1-2H3,(H,25,26,28).
What are the key properties of ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 495.58 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 5123894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).