(1-oxo-1-phenylpropan-2-yl) 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

C19H18N2O5S — CID 135886742

IUPAC(1-oxo-1-phenylpropan-2-yl) 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESCC(OC(=O)CC/N=C1\NS(=O)(=O)c2ccccc21)C(=O)c1ccccc1
InChIInChI=1S/C19H18N2O5S/c1-13(18(23)14-7-3-2-4-8-14)26-17(22)11-12-20-19-15-9-5-6-10-16(15)27(24,25)21-19/h2-10,13H,11-12H2,1H3,(H,20,21)
InChIKeyOKDDEGRLHARIEX-UHFFFAOYSA-N
MW386.43 g/mol
LogP1.93
Rot. Bonds6

About (1-oxo-1-phenylpropan-2-yl) 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

(1-oxo-1-phenylpropan-2-yl) 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (PubChem CID 135886742) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

Molecular Properties

Compound Name(1-oxo-1-phenylpropan-2-yl) 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
PubChem CID135886742
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name(1-oxo-1-phenylpropan-2-yl) 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESCC(OC(=O)CC/N=C1\NS(=O)(=O)c2ccccc21)C(=O)c1ccccc1
InChIInChI=1S/C19H18N2O5S/c1-13(18(23)14-7-3-2-4-8-14)26-17(22)11-12-20-19-15-9-5-6-10-16(15)27(24,25)21-19/h2-10,13H,11-12H2,1H3,(H,20,21)
InChIKeyOKDDEGRLHARIEX-UHFFFAOYSA-N
XLogP1.93
TPSA101.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1-oxo-1-phenylpropan-2-yl) 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate with MolForge

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Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135714229
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 136701382
[1-(benzylamino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135870954
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135886804
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135875096
[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
CID 135935193
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135905546
(2-oxo-1,2-diphenylethyl) 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
CID 135920879
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 136920159
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135877917
3-methylbutyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135935777
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135583031

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylpropan-2-yl) 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The IUPAC name of (1-oxo-1-phenylpropan-2-yl) 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (CID 135886742) is (1-oxo-1-phenylpropan-2-yl) 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.
What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is CC(OC(=O)CC/N=C1\NS(=O)(=O)c2ccccc21)C(=O)c1ccccc1.
What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The InChIKey is OKDDEGRLHARIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-13(18(23)14-7-3-2-4-8-14)26-17(22)11-12-20-19-15-9-5-6-10-16(15)27(24,25)21-19/h2-10,13H,11-12H2,1H3,(H,20,21).
What are the key properties of (1-oxo-1-phenylpropan-2-yl) 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
(1-oxo-1-phenylpropan-2-yl) 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate has a molecular weight of 386.43 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylpropan-2-yl) 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is sourced from PubChem (CID 135886742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).