ethyl 4-[(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbenzoate

C24H22N2O5S2 — CID 100741821

IUPACethyl 4-[(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)c(C)c1
InChIInChI=1S/C24H22N2O5S2/c1-3-31-23(27)18-9-11-20(16(2)13-18)25-33(29,30)19-10-12-21-22(14-19)32-24(28)26(21)15-17-7-5-4-6-8-17/h4-14,25H,3,15H2,1-2H3
InChIKeyYSJWTAKUKFKNFA-UHFFFAOYSA-N
MW482.58 g/mol
LogP4.40
Rot. Bonds7

About ethyl 4-[(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbenzoate

ethyl 4-[(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbenzoate (PubChem CID 100741821) has the molecular formula C24H22N2O5S2 and a molecular weight of 482.58 g/mol. Its IUPAC name is ethyl 4-[(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-[(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbenzoate
PubChem CID100741821
Molecular FormulaC24H22N2O5S2
Molecular Weight482.58 g/mol
Exact Mass482.10
IUPAC Nameethyl 4-[(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)c(C)c1
InChIInChI=1S/C24H22N2O5S2/c1-3-31-23(27)18-9-11-20(16(2)13-18)25-33(29,30)19-10-12-21-22(14-19)32-24(28)26(21)15-17-7-5-4-6-8-17/h4-14,25H,3,15H2,1-2H3
InChIKeyYSJWTAKUKFKNFA-UHFFFAOYSA-N
XLogP4.40
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbenzoate with MolForge

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Related Compounds

ethyl 4-methyl-3-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonylamino]benzoate
CID 100736746
3-benzyl-N-(2,3-dimethylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100740079
2-[(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]-N-propan-2-ylbenzamide
CID 100740976
N-benzyl-2-[(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]benzamide
CID 100741003
3-benzyl-N-(4-methoxyphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100739899
3-benzyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100536922
methyl 4-methyl-3-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]benzoate
CID 100718289
N-(4-chloro-2-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100735297
3-benzyl-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 133207689
3-benzyl-N-[(1R)-1-(2,4-dimethylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100743440
3-[(4-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100750473
3-benzyl-N-[(1R)-1-(4-methylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100742123

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbenzoate?
The IUPAC name of ethyl 4-[(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbenzoate (CID 100741821) is ethyl 4-[(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbenzoate.
What is the SMILES notation for ethyl 4-[(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbenzoate?
The canonical SMILES for ethyl 4-[(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbenzoate is CCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)c(C)c1.
What is the InChIKey of ethyl 4-[(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbenzoate?
The InChIKey is YSJWTAKUKFKNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5S2/c1-3-31-23(27)18-9-11-20(16(2)13-18)25-33(29,30)19-10-12-21-22(14-19)32-24(28)26(21)15-17-7-5-4-6-8-17/h4-14,25H,3,15H2,1-2H3.
What are the key properties of ethyl 4-[(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbenzoate?
ethyl 4-[(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbenzoate has a molecular weight of 482.58 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-benzyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]-3-methylbenzoate is sourced from PubChem (CID 100741821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).