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

C24H25N3S — CID 18558326

IUPAC(Z)-3-[4-(dimethylamino)phenyl]-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCC(C)Cc1ccc(-c2csc(/C(C#N)=C\c3ccc(N(C)C)cc3)n2)cc1
InChIInChI=1S/C24H25N3S/c1-17(2)13-18-5-9-20(10-6-18)23-16-28-24(26-23)21(15-25)14-19-7-11-22(12-8-19)27(3)4/h5-12,14,16-17H,13H2,1-4H3/b21-14-
InChIKeyXMRMSFYQSSYEAB-STZFKDTASA-N
MW387.55 g/mol
LogP6.14
Rot. Bonds6

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

(Z)-3-[4-(dimethylamino)phenyl]-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 18558326) has the molecular formula C24H25N3S and a molecular weight of 387.55 g/mol. Its IUPAC name is (Z)-3-[4-(dimethylamino)phenyl]-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[4-(dimethylamino)phenyl]-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID18558326
Molecular FormulaC24H25N3S
Molecular Weight387.55 g/mol
Exact Mass387.18
IUPAC Name(Z)-3-[4-(dimethylamino)phenyl]-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCC(C)Cc1ccc(-c2csc(/C(C#N)=C\c3ccc(N(C)C)cc3)n2)cc1
InChIInChI=1S/C24H25N3S/c1-17(2)13-18-5-9-20(10-6-18)23-16-28-24(26-23)21(15-25)14-19-7-11-22(12-8-19)27(3)4/h5-12,14,16-17H,13H2,1-4H3/b21-14-
InChIKeyXMRMSFYQSSYEAB-STZFKDTASA-N
XLogP6.14
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.55
LogP ≤ 56.14
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 (Z)-3-[4-(dimethylamino)phenyl]-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of (Z)-3-[4-(dimethylamino)phenyl]-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile (CID 18558326) is (Z)-3-[4-(dimethylamino)phenyl]-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[4-(dimethylamino)phenyl]-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-[4-(dimethylamino)phenyl]-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile is CC(C)Cc1ccc(-c2csc(/C(C#N)=C\c3ccc(N(C)C)cc3)n2)cc1.
What is the InChIKey of (Z)-3-[4-(dimethylamino)phenyl]-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is XMRMSFYQSSYEAB-STZFKDTASA-N. The full InChI is InChI=1S/C24H25N3S/c1-17(2)13-18-5-9-20(10-6-18)23-16-28-24(26-23)21(15-25)14-19-7-11-22(12-8-19)27(3)4/h5-12,14,16-17H,13H2,1-4H3/b21-14-.
What are the key properties of (Z)-3-[4-(dimethylamino)phenyl]-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile?
(Z)-3-[4-(dimethylamino)phenyl]-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 387.55 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(dimethylamino)phenyl]-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 18558326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).