(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-3-oxo-3-piperidin-1-ylpropanenitrile

C15H15N3OS — CID 5389241

IUPAC(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-3-oxo-3-piperidin-1-ylpropanenitrile
SMILESN#C/C(C(=O)N1CCCCC1)=C1\Nc2ccccc2S1
InChIInChI=1S/C15H15N3OS/c16-10-11(15(19)18-8-4-1-5-9-18)14-17-12-6-2-3-7-13(12)20-14/h2-3,6-7,17H,1,4-5,8-9H2/b14-11-
InChIKeyVTCMMJCRIYQNRZ-KAMYIIQDSA-N
MW285.37 g/mol
LogP2.95
Rot. Bonds1

About (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-3-oxo-3-piperidin-1-ylpropanenitrile

(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-3-oxo-3-piperidin-1-ylpropanenitrile (PubChem CID 5389241) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-3-oxo-3-piperidin-1-ylpropanenitrile.

Molecular Properties

Compound Name(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-3-oxo-3-piperidin-1-ylpropanenitrile
PubChem CID5389241
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-3-oxo-3-piperidin-1-ylpropanenitrile
SMILESN#C/C(C(=O)N1CCCCC1)=C1\Nc2ccccc2S1
InChIInChI=1S/C15H15N3OS/c16-10-11(15(19)18-8-4-1-5-9-18)14-17-12-6-2-3-7-13(12)20-14/h2-3,6-7,17H,1,4-5,8-9H2/b14-11-
InChIKeyVTCMMJCRIYQNRZ-KAMYIIQDSA-N
XLogP2.95
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-3-oxo-3-piperidin-1-ylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-3-oxo-3-piperidin-1-ylpropanenitrile?
The IUPAC name of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-3-oxo-3-piperidin-1-ylpropanenitrile (CID 5389241) is (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-3-oxo-3-piperidin-1-ylpropanenitrile.
What is the SMILES notation for (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-3-oxo-3-piperidin-1-ylpropanenitrile?
The canonical SMILES for (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-3-oxo-3-piperidin-1-ylpropanenitrile is N#C/C(C(=O)N1CCCCC1)=C1\Nc2ccccc2S1.
What is the InChIKey of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-3-oxo-3-piperidin-1-ylpropanenitrile?
The InChIKey is VTCMMJCRIYQNRZ-KAMYIIQDSA-N. The full InChI is InChI=1S/C15H15N3OS/c16-10-11(15(19)18-8-4-1-5-9-18)14-17-12-6-2-3-7-13(12)20-14/h2-3,6-7,17H,1,4-5,8-9H2/b14-11-.
What are the key properties of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-3-oxo-3-piperidin-1-ylpropanenitrile?
(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-3-oxo-3-piperidin-1-ylpropanenitrile has a molecular weight of 285.37 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-3-oxo-3-piperidin-1-ylpropanenitrile is sourced from PubChem (CID 5389241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).