(E)-2-cyano-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridin-2-ylprop-2-enamide

C17H12N4O2S — CID 45051481

IUPAC(E)-2-cyano-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridin-2-ylprop-2-enamide
SMILESCOc1ccc2sc(NC(=O)/C(C#N)=C/c3ccccn3)nc2c1
InChIInChI=1S/C17H12N4O2S/c1-23-13-5-6-15-14(9-13)20-17(24-15)21-16(22)11(10-18)8-12-4-2-3-7-19-12/h2-9H,1H3,(H,20,21,22)/b11-8+
InChIKeyIOWBNDAJMDRGPS-DHZHZOJOSA-N
MW336.38 g/mol
LogP3.25
Rot. Bonds4

About (E)-2-cyano-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridin-2-ylprop-2-enamide

(E)-2-cyano-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridin-2-ylprop-2-enamide (PubChem CID 45051481) has the molecular formula C17H12N4O2S and a molecular weight of 336.38 g/mol. Its IUPAC name is (E)-2-cyano-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridin-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridin-2-ylprop-2-enamide
PubChem CID45051481
Molecular FormulaC17H12N4O2S
Molecular Weight336.38 g/mol
Exact Mass336.07
IUPAC Name(E)-2-cyano-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridin-2-ylprop-2-enamide
SMILESCOc1ccc2sc(NC(=O)/C(C#N)=C/c3ccccn3)nc2c1
InChIInChI=1S/C17H12N4O2S/c1-23-13-5-6-15-14(9-13)20-17(24-15)21-16(22)11(10-18)8-12-4-2-3-7-19-12/h2-9H,1H3,(H,20,21,22)/b11-8+
InChIKeyIOWBNDAJMDRGPS-DHZHZOJOSA-N
XLogP3.25
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-2-cyano-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridin-2-ylprop-2-enamide 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 (E)-2-cyano-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridin-2-ylprop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridin-2-ylprop-2-enamide (CID 45051481) is (E)-2-cyano-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridin-2-ylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridin-2-ylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridin-2-ylprop-2-enamide is COc1ccc2sc(NC(=O)/C(C#N)=C/c3ccccn3)nc2c1.
What is the InChIKey of (E)-2-cyano-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridin-2-ylprop-2-enamide?
The InChIKey is IOWBNDAJMDRGPS-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H12N4O2S/c1-23-13-5-6-15-14(9-13)20-17(24-15)21-16(22)11(10-18)8-12-4-2-3-7-19-12/h2-9H,1H3,(H,20,21,22)/b11-8+.
What are the key properties of (E)-2-cyano-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridin-2-ylprop-2-enamide?
(E)-2-cyano-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridin-2-ylprop-2-enamide has a molecular weight of 336.38 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-pyridin-2-ylprop-2-enamide is sourced from PubChem (CID 45051481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).