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

C21H18BrN3S — CID 3749262

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

3-(2-bromo-4-methylanilino)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 3749262) has the molecular formula C21H18BrN3S and a molecular weight of 424.37 g/mol. Its IUPAC name is 3-(2-bromo-4-methylanilino)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-(2-bromo-4-methylanilino)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 3749262
• Molecular Formula: C21H18BrN3S
• Molecular Weight: 424.37 g/mol
• Exact Mass: 423.04
• IUPAC Name: 3-(2-bromo-4-methylanilino)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: Cc1ccc(-c2csc(C(C#N)=CNc3ccc(C)cc3Br)n2)c(C)c1
• InChI: InChI=1S/C21H18BrN3S/c1-13-4-6-17(15(3)8-13)20-12-26-21(25-20)16(10-23)11-24-19-7-5-14(2)9-18(19)22/h4-9,11-12,24H,1-3H3
• InChIKey: HRVQROLONALTFW-UHFFFAOYSA-N
• XLogP: 6.47
• 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	424.37
LogP ≤ 5	6.47
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-(2-bromo-4-methylanilino)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of 3-(2-bromo-4-methylanilino)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 3749262) is 3-(2-bromo-4-methylanilino)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

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

The canonical SMILES for 3-(2-bromo-4-methylanilino)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is Cc1ccc(-c2csc(C(C#N)=CNc3ccc(C)cc3Br)n2)c(C)c1.

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

The InChIKey is HRVQROLONALTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3S/c1-13-4-6-17(15(3)8-13)20-12-26-21(25-20)16(10-23)11-24-19-7-5-14(2)9-18(19)22/h4-9,11-12,24H,1-3H3.

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

3-(2-bromo-4-methylanilino)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 424.37 g/mol, XLogP of 6.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-bromo-4-methylanilino)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 3749262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).