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

C21H19N3S — CID 2839828

IUPAC3-[4-(dimethylamino)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCc1ccc(-c2csc(C(C#N)=Cc3ccc(N(C)C)cc3)n2)cc1
InChIInChI=1S/C21H19N3S/c1-15-4-8-17(9-5-15)20-14-25-21(23-20)18(13-22)12-16-6-10-19(11-7-16)24(2)3/h4-12,14H,1-3H3
InChIKeyQHKVJPIFHRZCOJ-UHFFFAOYSA-N
MW345.47 g/mol
LogP5.25
Rot. Bonds4

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

3-[4-(dimethylamino)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 2839828) has the molecular formula C21H19N3S and a molecular weight of 345.47 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID2839828
Molecular FormulaC21H19N3S
Molecular Weight345.47 g/mol
Exact Mass345.13
IUPAC Name3-[4-(dimethylamino)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCc1ccc(-c2csc(C(C#N)=Cc3ccc(N(C)C)cc3)n2)cc1
InChIInChI=1S/C21H19N3S/c1-15-4-8-17(9-5-15)20-14-25-21(23-20)18(13-22)12-16-6-10-19(11-7-16)24(2)3/h4-12,14H,1-3H3
InChIKeyQHKVJPIFHRZCOJ-UHFFFAOYSA-N
XLogP5.25
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.47
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 630432
(Z)-3-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5286444
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enenitrile
CID 2840675
3-(4-methylphenyl)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2840935
3-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2837945
(E)-3-(4-tert-butylphenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18809307
(Z)-3-(4-bromophenyl)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18558351
(Z)-3-(4-methoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7308518
(Z)-3-(4-iodophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 20833627
4-[2-[(Z)-2-(4-chlorophenyl)-1-cyanoethenyl]-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
CID 25216138
3-(4-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 4288930
4-[(Z)-2-cyano-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethenyl]benzonitrile
CID 52747155

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 2839828) is 3-[4-(dimethylamino)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is Cc1ccc(-c2csc(C(C#N)=Cc3ccc(N(C)C)cc3)n2)cc1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is QHKVJPIFHRZCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3S/c1-15-4-8-17(9-5-15)20-14-25-21(23-20)18(13-22)12-16-6-10-19(11-7-16)24(2)3/h4-12,14H,1-3H3.
What are the key properties of 3-[4-(dimethylamino)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
3-[4-(dimethylamino)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 345.47 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 2839828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).