(4-amino-3-cyano-2-oxopent-3-enyl) 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate

C15H14N4O5S — CID 135447933

IUPAC(4-amino-3-cyano-2-oxopent-3-enyl) 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
SMILESCC(N)=C(C#N)C(=O)COC(=O)C/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C15H14N4O5S/c1-9(17)11(6-16)12(20)8-24-14(21)7-18-15-10-4-2-3-5-13(10)25(22,23)19-15/h2-5H,7-8,17H2,1H3,(H,18,19)
InChIKeyXJRWSZHBKXFRFZ-UHFFFAOYSA-N
MW362.37 g/mol
LogP-0.41
Rot. Bonds5

About (4-amino-3-cyano-2-oxopent-3-enyl) 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate

(4-amino-3-cyano-2-oxopent-3-enyl) 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate (PubChem CID 135447933) has the molecular formula C15H14N4O5S and a molecular weight of 362.37 g/mol. Its IUPAC name is (4-amino-3-cyano-2-oxopent-3-enyl) 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate.

Molecular Properties

Compound Name(4-amino-3-cyano-2-oxopent-3-enyl) 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
PubChem CID135447933
Molecular FormulaC15H14N4O5S
Molecular Weight362.37 g/mol
Exact Mass362.07
IUPAC Name(4-amino-3-cyano-2-oxopent-3-enyl) 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
SMILESCC(N)=C(C#N)C(=O)COC(=O)C/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C15H14N4O5S/c1-9(17)11(6-16)12(20)8-24-14(21)7-18-15-10-4-2-3-5-13(10)25(22,23)19-15/h2-5H,7-8,17H2,1H3,(H,18,19)
InChIKeyXJRWSZHBKXFRFZ-UHFFFAOYSA-N
XLogP-0.41
TPSA151.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766471
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766493
[2-(azepan-1-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766524
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135798300
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135464086
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766380
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766481
[2-(furan-2-carbonylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135903594
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135850517
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766527
butyl 4-[[2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]oxyacetyl]amino]benzoate
CID 135925566
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135925569

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-cyano-2-oxopent-3-enyl) 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
The IUPAC name of (4-amino-3-cyano-2-oxopent-3-enyl) 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate (CID 135447933) is (4-amino-3-cyano-2-oxopent-3-enyl) 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate.
What is the SMILES notation for (4-amino-3-cyano-2-oxopent-3-enyl) 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
The canonical SMILES for (4-amino-3-cyano-2-oxopent-3-enyl) 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate is CC(N)=C(C#N)C(=O)COC(=O)C/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of (4-amino-3-cyano-2-oxopent-3-enyl) 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
The InChIKey is XJRWSZHBKXFRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O5S/c1-9(17)11(6-16)12(20)8-24-14(21)7-18-15-10-4-2-3-5-13(10)25(22,23)19-15/h2-5H,7-8,17H2,1H3,(H,18,19).
What are the key properties of (4-amino-3-cyano-2-oxopent-3-enyl) 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
(4-amino-3-cyano-2-oxopent-3-enyl) 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate has a molecular weight of 362.37 g/mol, XLogP of -0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-cyano-2-oxopent-3-enyl) 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate is sourced from PubChem (CID 135447933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).