(E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethylanilino)prop-2-enenitrile

C22H21N3O2S — CID 1358230

About (E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethylanilino)prop-2-enenitrile

(E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethylanilino)prop-2-enenitrile (PubChem CID 1358230) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is (E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethylanilino)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethylanilino)prop-2-enenitrile
• PubChem CID: 1358230
• Molecular Formula: C22H21N3O2S
• Molecular Weight: 391.50 g/mol
• Exact Mass: 391.14
• IUPAC Name: (E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethylanilino)prop-2-enenitrile
• SMILES: COc1ccc(-c2csc(/C(C#N)=C/Nc3ccc(C)c(C)c3)n2)cc1OC
• InChI: InChI=1S/C22H21N3O2S/c1-14-5-7-18(9-15(14)2)24-12-17(11-23)22-25-19(13-28-22)16-6-8-20(26-3)21(10-16)27-4/h5-10,12-13,24H,1-4H3/b17-12+
• InChIKey: JOLCSLUGFXYCMT-SFQUDFHCSA-N
• XLogP: 5.42
• TPSA: 67.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.50
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethylanilino)prop-2-enenitrile (CID 1358230) is (E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethylanilino)prop-2-enenitrile.

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

The canonical SMILES for (E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethylanilino)prop-2-enenitrile is COc1ccc(-c2csc(/C(C#N)=C/Nc3ccc(C)c(C)c3)n2)cc1OC.

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

The InChIKey is JOLCSLUGFXYCMT-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-14-5-7-18(9-15(14)2)24-12-17(11-23)22-25-19(13-28-22)16-6-8-20(26-3)21(10-16)27-4/h5-10,12-13,24H,1-4H3/b17-12+.

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

(E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethylanilino)prop-2-enenitrile has a molecular weight of 391.50 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethylanilino)prop-2-enenitrile is sourced from PubChem (CID 1358230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).