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

C21H19N3S — CID 5331892

IUPAC(E)-3-[4-(dimethylamino)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCc1ccc(-c2csc(/C(C#N)=C/c3ccc(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/b18-12+
InChIKeyQHKVJPIFHRZCOJ-LDADJPATSA-N
MW345.47 g/mol
LogP5.25
Rot. Bonds4

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

(E)-3-[4-(dimethylamino)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 5331892) has the molecular formula C21H19N3S and a molecular weight of 345.47 g/mol. Its IUPAC name is (E)-3-[4-(dimethylamino)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-(dimethylamino)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID5331892
Molecular FormulaC21H19N3S
Molecular Weight345.47 g/mol
Exact Mass345.13
IUPAC Name(E)-3-[4-(dimethylamino)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCc1ccc(-c2csc(/C(C#N)=C/c3ccc(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/b18-12+
InChIKeyQHKVJPIFHRZCOJ-LDADJPATSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 5331892) is (E)-3-[4-(dimethylamino)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-(dimethylamino)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-(dimethylamino)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is Cc1ccc(-c2csc(/C(C#N)=C/c3ccc(N(C)C)cc3)n2)cc1.
What is the InChIKey of (E)-3-[4-(dimethylamino)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is QHKVJPIFHRZCOJ-LDADJPATSA-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/b18-12+.
What are the key properties of (E)-3-[4-(dimethylamino)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
(E)-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 (E)-3-[4-(dimethylamino)phenyl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 5331892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).