(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile

C19H16N2S — CID 17365782

IUPAC(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
SMILESCC(C)c1ccc(/C=C(/C#N)c2nc3ccccc3s2)cc1
InChIInChI=1S/C19H16N2S/c1-13(2)15-9-7-14(8-10-15)11-16(12-20)19-21-17-5-3-4-6-18(17)22-19/h3-11,13H,1-2H3/b16-11-
InChIKeyVQPQQCGFGIYLFE-WJDWOHSUSA-N
MW304.42 g/mol
LogP5.48
Rot. Bonds3

About (Z)-2-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile

(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile (PubChem CID 17365782) has the molecular formula C19H16N2S and a molecular weight of 304.42 g/mol. Its IUPAC name is (Z)-2-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
PubChem CID17365782
Molecular FormulaC19H16N2S
Molecular Weight304.42 g/mol
Exact Mass304.10
IUPAC Name(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
SMILESCC(C)c1ccc(/C=C(/C#N)c2nc3ccccc3s2)cc1
InChIInChI=1S/C19H16N2S/c1-13(2)15-9-7-14(8-10-15)11-16(12-20)19-21-17-5-3-4-6-18(17)22-19/h3-11,13H,1-2H3/b16-11-
InChIKeyVQPQQCGFGIYLFE-WJDWOHSUSA-N
XLogP5.48
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.42
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-2-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile with MolForge

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

Launch Full Analysis

Related Compounds

(E)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)prop-2-enenitrile
CID 6140962
(E)-2-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 5348790
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 92971438
(Z)-2-(1,3-benzothiazol-2-yl)-3-[4-[ethyl(methyl)amino]phenyl]prop-2-enenitrile
CID 50885766
2-(1,3-benzothiazol-2-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enenitrile
CID 4815920
(Z)-2-(1,3-benzothiazol-2-yl)-3-(furan-3-yl)prop-2-enenitrile
CID 21205156
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenoxy]acetamide
CID 17385722
2-(1,3-benzothiazol-2-yl)-3-(3-methoxy-4-methylphenyl)prop-2-enenitrile
CID 3156923
2-(1,3-benzothiazol-2-yl)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enenitrile
CID 2789974
2-(1,3-benzothiazol-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile
CID 4562591
2-(1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 2789971
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 92861139

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile (CID 17365782) is (Z)-2-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile is CC(C)c1ccc(/C=C(/C#N)c2nc3ccccc3s2)cc1.
What is the InChIKey of (Z)-2-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile?
The InChIKey is VQPQQCGFGIYLFE-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H16N2S/c1-13(2)15-9-7-14(8-10-15)11-16(12-20)19-21-17-5-3-4-6-18(17)22-19/h3-11,13H,1-2H3/b16-11-.
What are the key properties of (Z)-2-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile?
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile has a molecular weight of 304.42 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,3-benzothiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile is sourced from PubChem (CID 17365782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).