2-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile

C25H24N2S — CID 3120946

IUPAC2-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile
SMILESCc1ccccc1C=C(C#N)c1nc(-c2ccc(C3CCCCC3)cc2)cs1
InChIInChI=1S/C25H24N2S/c1-18-7-5-6-10-22(18)15-23(16-26)25-27-24(17-28-25)21-13-11-20(12-14-21)19-8-3-2-4-9-19/h5-7,10-15,17,19H,2-4,8-9H2,1H3
InChIKeyONBPFFMBSWIOCI-UHFFFAOYSA-N
MW384.55 g/mol
LogP7.23
Rot. Bonds4

About 2-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile

2-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile (PubChem CID 3120946) has the molecular formula C25H24N2S and a molecular weight of 384.55 g/mol. Its IUPAC name is 2-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile
PubChem CID3120946
Molecular FormulaC25H24N2S
Molecular Weight384.55 g/mol
Exact Mass384.17
IUPAC Name2-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile
SMILESCc1ccccc1C=C(C#N)c1nc(-c2ccc(C3CCCCC3)cc2)cs1
InChIInChI=1S/C25H24N2S/c1-18-7-5-6-10-22(18)15-23(16-26)25-27-24(17-28-25)21-13-11-20(12-14-21)19-8-3-2-4-9-19/h5-7,10-15,17,19H,2-4,8-9H2,1H3
InChIKeyONBPFFMBSWIOCI-UHFFFAOYSA-N
XLogP7.23
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.55
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(2-methylphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7121264
2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile
CID 4105774
3-(2-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3824630
(Z)-3-(2-chlorophenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7065422
(E)-3-(1,3-dimethylpyrazol-4-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 19589788
(Z)-3-(2-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18558343
(Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(2-iodophenyl)prop-2-enenitrile
CID 92972046
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 4153985
ethyl 2-[[(E)-2-cyano-2-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6172019
(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-naphthalen-1-ylprop-2-enenitrile
CID 5338042
3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2837945
(E)-3-(3,4-dimethylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 52643567

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile?
The IUPAC name of 2-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile (CID 3120946) is 2-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile?
The canonical SMILES for 2-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile is Cc1ccccc1C=C(C#N)c1nc(-c2ccc(C3CCCCC3)cc2)cs1.
What is the InChIKey of 2-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile?
The InChIKey is ONBPFFMBSWIOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2S/c1-18-7-5-6-10-22(18)15-23(16-26)25-27-24(17-28-25)21-13-11-20(12-14-21)19-8-3-2-4-9-19/h5-7,10-15,17,19H,2-4,8-9H2,1H3.
What are the key properties of 2-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile?
2-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile has a molecular weight of 384.55 g/mol, XLogP of 7.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 3120946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).