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

C21H18BrN3O2S — CID 4048664

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

3-(4-bromo-2-methylanilino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 4048664) has the molecular formula C21H18BrN3O2S and a molecular weight of 456.37 g/mol. Its IUPAC name is 3-(4-bromo-2-methylanilino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-(4-bromo-2-methylanilino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 4048664
• Molecular Formula: C21H18BrN3O2S
• Molecular Weight: 456.37 g/mol
• Exact Mass: 455.03
• IUPAC Name: 3-(4-bromo-2-methylanilino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: COc1ccc(-c2csc(C(C#N)=CNc3ccc(Br)cc3C)n2)cc1OC
• InChI: InChI=1S/C21H18BrN3O2S/c1-13-8-16(22)5-6-17(13)24-11-15(10-23)21-25-18(12-28-21)14-4-7-19(26-2)20(9-14)27-3/h4-9,11-12,24H,1-3H3
• InChIKey: ACPITZSASBZUAH-UHFFFAOYSA-N
• XLogP: 5.87
• 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	456.37
LogP ≤ 5	5.87
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 3-(4-bromo-2-methylanilino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of 3-(4-bromo-2-methylanilino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 4048664) is 3-(4-bromo-2-methylanilino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

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

The canonical SMILES for 3-(4-bromo-2-methylanilino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is COc1ccc(-c2csc(C(C#N)=CNc3ccc(Br)cc3C)n2)cc1OC.

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

The InChIKey is ACPITZSASBZUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O2S/c1-13-8-16(22)5-6-17(13)24-11-15(10-23)21-25-18(12-28-21)14-4-7-19(26-2)20(9-14)27-3/h4-9,11-12,24H,1-3H3.

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

3-(4-bromo-2-methylanilino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 456.37 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromo-2-methylanilino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 4048664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).