(E)-N-(1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide

C16H12N2OS — CID 715686

IUPAC(E)-N-(1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1nc2ccccc2s1
InChIInChI=1S/C16H12N2OS/c19-15(11-10-12-6-2-1-3-7-12)18-16-17-13-8-4-5-9-14(13)20-16/h1-11H,(H,17,18,19)/b11-10+
InChIKeyPNEUBIRKKLKPJD-ZHACJKMWSA-N
MW280.35 g/mol
LogP3.95
Rot. Bonds3

About (E)-N-(1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide

(E)-N-(1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide (PubChem CID 715686) has the molecular formula C16H12N2OS and a molecular weight of 280.35 g/mol. Its IUPAC name is (E)-N-(1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
PubChem CID715686
Molecular FormulaC16H12N2OS
Molecular Weight280.35 g/mol
Exact Mass280.07
IUPAC Name(E)-N-(1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1nc2ccccc2s1
InChIInChI=1S/C16H12N2OS/c19-15(11-10-12-6-2-1-3-7-12)18-16-17-13-8-4-5-9-14(13)20-16/h1-11H,(H,17,18,19)/b11-10+
InChIKeyPNEUBIRKKLKPJD-ZHACJKMWSA-N
XLogP3.95
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide (CID 715686) is (E)-N-(1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)Nc1nc2ccccc2s1.
What is the InChIKey of (E)-N-(1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide?
The InChIKey is PNEUBIRKKLKPJD-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H12N2OS/c19-15(11-10-12-6-2-1-3-7-12)18-16-17-13-8-4-5-9-14(13)20-16/h1-11H,(H,17,18,19)/b11-10+.
What are the key properties of (E)-N-(1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide?
(E)-N-(1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide has a molecular weight of 280.35 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide is sourced from PubChem (CID 715686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).