3-(3-chloroanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C20H16ClN3S — CID 4670691

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

3-(3-chloroanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 4670691) has the molecular formula C20H16ClN3S and a molecular weight of 365.89 g/mol. Its IUPAC name is 3-(3-chloroanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-(3-chloroanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 4670691
• Molecular Formula: C20H16ClN3S
• Molecular Weight: 365.89 g/mol
• Exact Mass: 365.08
• IUPAC Name: 3-(3-chloroanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: Cc1ccc(-c2csc(C(C#N)=CNc3cccc(Cl)c3)n2)cc1C
• InChI: InChI=1S/C20H16ClN3S/c1-13-6-7-15(8-14(13)2)19-12-25-20(24-19)16(10-22)11-23-18-5-3-4-17(21)9-18/h3-9,11-12,23H,1-2H3
• InChIKey: MKKVNNRHHAYEFB-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 48.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	365.89
LogP ≤ 5	6.06
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 3-(3-chloroanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of 3-(3-chloroanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 4670691) is 3-(3-chloroanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

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

The canonical SMILES for 3-(3-chloroanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is Cc1ccc(-c2csc(C(C#N)=CNc3cccc(Cl)c3)n2)cc1C.

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

The InChIKey is MKKVNNRHHAYEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3S/c1-13-6-7-15(8-14(13)2)19-12-25-20(24-19)16(10-22)11-23-18-5-3-4-17(21)9-18/h3-9,11-12,23H,1-2H3.

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

3-(3-chloroanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 365.89 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloroanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 4670691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).