(Z)-3-(3,5-dimethylanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C22H21N3S — CID 2870730

About (Z)-3-(3,5-dimethylanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

(Z)-3-(3,5-dimethylanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 2870730) has the molecular formula C22H21N3S and a molecular weight of 359.50 g/mol. Its IUPAC name is (Z)-3-(3,5-dimethylanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-(3,5-dimethylanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 2870730
• Molecular Formula: C22H21N3S
• Molecular Weight: 359.50 g/mol
• Exact Mass: 359.15
• IUPAC Name: (Z)-3-(3,5-dimethylanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: Cc1cc(C)cc(N/C=C(/C#N)c2nc(-c3ccc(C)c(C)c3)cs2)c1
• InChI: InChI=1S/C22H21N3S/c1-14-7-15(2)9-20(8-14)24-12-19(11-23)22-25-21(13-26-22)18-6-5-16(3)17(4)10-18/h5-10,12-13,24H,1-4H3/b19-12-
• InChIKey: DMEMREIHGKWDFZ-UNOMPAQXSA-N
• XLogP: 6.02
• TPSA: 48.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	359.50
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,5-dimethylanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of (Z)-3-(3,5-dimethylanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 2870730) is (Z)-3-(3,5-dimethylanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

What is the SMILES notation for (Z)-3-(3,5-dimethylanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The canonical SMILES for (Z)-3-(3,5-dimethylanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is Cc1cc(C)cc(N/C=C(/C#N)c2nc(-c3ccc(C)c(C)c3)cs2)c1.

What is the InChIKey of (Z)-3-(3,5-dimethylanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The InChIKey is DMEMREIHGKWDFZ-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H21N3S/c1-14-7-15(2)9-20(8-14)24-12-19(11-23)22-25-21(13-26-22)18-6-5-16(3)17(4)10-18/h5-10,12-13,24H,1-4H3/b19-12-.

What are the key properties of (Z)-3-(3,5-dimethylanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

(Z)-3-(3,5-dimethylanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 359.50 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(3,5-dimethylanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 2870730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).