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

C16H12N2OS — CID 3520954

IUPAC2-(1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
SMILESNC(=O)C(=Cc1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C16H12N2OS/c17-15(19)12(10-11-6-2-1-3-7-11)16-18-13-8-4-5-9-14(13)20-16/h1-10H,(H2,17,19)
InChIKeyUSNHPYOMKUPFNX-UHFFFAOYSA-N
MW280.35 g/mol
LogP3.32
Rot. Bonds3

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

2-(1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide (PubChem CID 3520954) has the molecular formula C16H12N2OS and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
PubChem CID3520954
Molecular FormulaC16H12N2OS
Molecular Weight280.35 g/mol
Exact Mass280.07
IUPAC Name2-(1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
SMILESNC(=O)C(=Cc1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C16H12N2OS/c17-15(19)12(10-11-6-2-1-3-7-11)16-18-13-8-4-5-9-14(13)20-16/h1-10H,(H2,17,19)
InChIKeyUSNHPYOMKUPFNX-UHFFFAOYSA-N
XLogP3.32
TPSA55.98 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 ≤ 53.32
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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Related Compounds

2-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 2753743
4-[2-(1,3-benzothiazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoic acid
CID 3622106
2-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 2873903
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)-1-phenylprop-2-en-1-one
CID 7948078
(Z)-3-amino-2-(1,3-benzothiazol-2-yl)but-2-enamide
CID 59268188
N-phenyl-1,3-benzothiazole-2-carboxamide
CID 900706
1-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-en-1-one
CID 51508743
(E)-2-(1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
CID 92913637
4-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)but-3-enoic acid
CID 4788989
N-(diaminomethylidene)-1,3-benzothiazole-2-carboxamide;hydrochloride
CID 22097901
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenoxy]acetamide
CID 17385722
2-[2-(4-methylphenyl)-1-phenylethenyl]-1,3-benzothiazole
CID 71321146

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide (CID 3520954) is 2-(1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide is NC(=O)C(=Cc1ccccc1)c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide?
The InChIKey is USNHPYOMKUPFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2OS/c17-15(19)12(10-11-6-2-1-3-7-11)16-18-13-8-4-5-9-14(13)20-16/h1-10H,(H2,17,19).
What are the key properties of 2-(1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide?
2-(1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide has a molecular weight of 280.35 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide is sourced from PubChem (CID 3520954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).