(2-oxo-1,2-diphenylethyl) 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate

C25H22N2O5S — CID 135920879

IUPAC(2-oxo-1,2-diphenylethyl) 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
SMILESO=C(CCC/N=C1\NS(=O)(=O)c2ccccc21)OC(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H22N2O5S/c28-22(16-9-17-26-25-20-14-7-8-15-21(20)33(30,31)27-25)32-24(19-12-5-2-6-13-19)23(29)18-10-3-1-4-11-18/h1-8,10-15,24H,9,16-17H2,(H,26,27)
InChIKeyQWMUCDAUTGPTMR-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.67
Rot. Bonds8

About (2-oxo-1,2-diphenylethyl) 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate

(2-oxo-1,2-diphenylethyl) 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate (PubChem CID 135920879) has the molecular formula C25H22N2O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is (2-oxo-1,2-diphenylethyl) 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate.

Molecular Properties

Compound Name(2-oxo-1,2-diphenylethyl) 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
PubChem CID135920879
Molecular FormulaC25H22N2O5S
Molecular Weight462.53 g/mol
Exact Mass462.12
IUPAC Name(2-oxo-1,2-diphenylethyl) 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
SMILESO=C(CCC/N=C1\NS(=O)(=O)c2ccccc21)OC(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H22N2O5S/c28-22(16-9-17-26-25-20-14-7-8-15-21(20)33(30,31)27-25)32-24(19-12-5-2-6-13-19)23(29)18-10-3-1-4-11-18/h1-8,10-15,24H,9,16-17H2,(H,26,27)
InChIKeyQWMUCDAUTGPTMR-UHFFFAOYSA-N
XLogP3.67
TPSA101.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2-oxo-1,2-diphenylethyl) 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate with MolForge

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Launch Full Analysis

Related Compounds

(1-oxo-1-phenylpropan-2-yl) 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135886742
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
CID 136772410
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
CID 136772361
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135875096
[(2S)-1-amino-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135714229
methyl 3-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoyloxymethyl]benzoate
CID 135909020
2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]propanoic acid
CID 136966144
(4-fluorophenyl)methyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135925649
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-phenylethyl)butanamide
CID 135976908
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 136701382
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
CID 136772374
[2-(4-butylphenyl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
CID 135935017

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,2-diphenylethyl) 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
The IUPAC name of (2-oxo-1,2-diphenylethyl) 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate (CID 135920879) is (2-oxo-1,2-diphenylethyl) 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate.
What is the SMILES notation for (2-oxo-1,2-diphenylethyl) 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
The canonical SMILES for (2-oxo-1,2-diphenylethyl) 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate is O=C(CCC/N=C1\NS(=O)(=O)c2ccccc21)OC(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (2-oxo-1,2-diphenylethyl) 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
The InChIKey is QWMUCDAUTGPTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5S/c28-22(16-9-17-26-25-20-14-7-8-15-21(20)33(30,31)27-25)32-24(19-12-5-2-6-13-19)23(29)18-10-3-1-4-11-18/h1-8,10-15,24H,9,16-17H2,(H,26,27).
What are the key properties of (2-oxo-1,2-diphenylethyl) 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
(2-oxo-1,2-diphenylethyl) 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate has a molecular weight of 462.53 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,2-diphenylethyl) 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate is sourced from PubChem (CID 135920879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).