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

C21H18N2S — CID 4105774

IUPAC2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(-c2csc(C(C#N)=Cc3ccccc3C)n2)c(C)c1
InChIInChI=1S/C21H18N2S/c1-14-8-9-19(16(3)10-14)20-13-24-21(23-20)18(12-22)11-17-7-5-4-6-15(17)2/h4-11,13H,1-3H3
InChIKeySUUFOTCJMKCJTI-UHFFFAOYSA-N
MW330.46 g/mol
LogP5.80
Rot. Bonds3

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

2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile (PubChem CID 4105774) has the molecular formula C21H18N2S and a molecular weight of 330.46 g/mol. Its IUPAC name is 2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile
PubChem CID4105774
Molecular FormulaC21H18N2S
Molecular Weight330.46 g/mol
Exact Mass330.12
IUPAC Name2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(-c2csc(C(C#N)=Cc3ccccc3C)n2)c(C)c1
InChIInChI=1S/C21H18N2S/c1-14-8-9-19(16(3)10-14)20-13-24-21(23-20)18(12-22)11-17-7-5-4-6-15(17)2/h4-11,13H,1-3H3
InChIKeySUUFOTCJMKCJTI-UHFFFAOYSA-N
XLogP5.80
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.46
LogP ≤ 55.80
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-chlorophenyl)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7289830
3-(2,4-dichlorophenyl)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2840537
(Z)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylanilino)prop-2-enenitrile
CID 7366136
(E)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylanilino)prop-2-enenitrile
CID 5418871
(Z)-3-(2-methylphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7121264
(E)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-pyridin-3-ylprop-2-enenitrile;hydrochloride
CID 18558668
3-(2-bromo-4-methylanilino)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3749262
2-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile
CID 3120946
4-[(E)-2-cyano-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]-2-methoxy-6-nitrophenolate
CID 7157952
3-(2,4-dimethylanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3716941
3-(2-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3824630
2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethylphenyl)prop-2-enenitrile
CID 3909712

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile?
The IUPAC name of 2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile (CID 4105774) is 2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile?
The canonical SMILES for 2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile is Cc1ccc(-c2csc(C(C#N)=Cc3ccccc3C)n2)c(C)c1.
What is the InChIKey of 2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile?
The InChIKey is SUUFOTCJMKCJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2S/c1-14-8-9-19(16(3)10-14)20-13-24-21(23-20)18(12-22)11-17-7-5-4-6-15(17)2/h4-11,13H,1-3H3.
What are the key properties of 2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile?
2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile has a molecular weight of 330.46 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 4105774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).