(E)-3-(4-chlorophenyl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile

C17H15ClN2S — CID 6260610

IUPAC(E)-3-(4-chlorophenyl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile
SMILESCC1CCc2nc(/C(C#N)=C/c3ccc(Cl)cc3)sc2C1
InChIInChI=1S/C17H15ClN2S/c1-11-2-7-15-16(8-11)21-17(20-15)13(10-19)9-12-3-5-14(18)6-4-12/h3-6,9,11H,2,7-8H2,1H3/b13-9+
InChIKeyAOEWXDASOHRGBK-UKTHLTGXSA-N
MW314.84 g/mol
LogP4.99
Rot. Bonds2

About (E)-3-(4-chlorophenyl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile

(E)-3-(4-chlorophenyl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile (PubChem CID 6260610) has the molecular formula C17H15ClN2S and a molecular weight of 314.84 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile
PubChem CID6260610
Molecular FormulaC17H15ClN2S
Molecular Weight314.84 g/mol
Exact Mass314.06
IUPAC Name(E)-3-(4-chlorophenyl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile
SMILESCC1CCc2nc(/C(C#N)=C/c3ccc(Cl)cc3)sc2C1
InChIInChI=1S/C17H15ClN2S/c1-11-2-7-15-16(8-11)21-17(20-15)13(10-19)9-12-3-5-14(18)6-4-12/h3-6,9,11H,2,7-8H2,1H3/b13-9+
InChIKeyAOEWXDASOHRGBK-UKTHLTGXSA-N
XLogP4.99
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(4-chlorophenyl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)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

(Z)-3-(2,4-dichlorophenyl)-2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]prop-2-enenitrile
CID 92969026
3-(3,4-dimethoxyphenyl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile
CID 5091506
(E)-2-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 7741892
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile
CID 6152922
(E)-3-(2,5-dimethoxyphenyl)-2-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]prop-2-enenitrile
CID 7689944
2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile
CID 5196235
(E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile
CID 6019422
(E)-3-(4-chlorophenyl)-2-[5-[(E)-2-(4-chlorophenyl)-1-cyanoethenyl]-1,2,4-thiadiazol-3-yl]prop-2-enenitrile
CID 166611225
(E)-3-(4-chlorophenyl)-2-cyano-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
CID 6259379
(Z)-3-(4-chlorophenyl)-2-[4-methyl-5-[(4-methylphenyl)diazenyl]-1,3-thiazol-2-yl]prop-2-enenitrile
CID 101002309
4-[(E)-2-cyano-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]benzonitrile
CID 42911397
(E)-3-(4-methoxyphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]prop-2-enenitrile
CID 7809373

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-chlorophenyl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile (CID 6260610) is (E)-3-(4-chlorophenyl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-chlorophenyl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile is CC1CCc2nc(/C(C#N)=C/c3ccc(Cl)cc3)sc2C1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile?
The InChIKey is AOEWXDASOHRGBK-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H15ClN2S/c1-11-2-7-15-16(8-11)21-17(20-15)13(10-19)9-12-3-5-14(18)6-4-12/h3-6,9,11H,2,7-8H2,1H3/b13-9+.
What are the key properties of (E)-3-(4-chlorophenyl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile?
(E)-3-(4-chlorophenyl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile has a molecular weight of 314.84 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 6260610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).