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

C20H16BrN3O2S — CID 1352029

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

3-(4-bromoanilino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 1352029) has the molecular formula C20H16BrN3O2S and a molecular weight of 442.34 g/mol. Its IUPAC name is 3-(4-bromoanilino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-(4-bromoanilino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 1352029
• Molecular Formula: C20H16BrN3O2S
• Molecular Weight: 442.34 g/mol
• Exact Mass: 441.01
• IUPAC Name: 3-(4-bromoanilino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: COc1ccc(-c2csc(C(C#N)=CNc3ccc(Br)cc3)n2)cc1OC
• InChI: InChI=1S/C20H16BrN3O2S/c1-25-18-8-3-13(9-19(18)26-2)17-12-27-20(24-17)14(10-22)11-23-16-6-4-15(21)5-7-16/h3-9,11-12,23H,1-2H3
• InChIKey: PLFGCTQFUWZEIK-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 67.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.34
LogP ≤ 5	5.57
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-bromoanilino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of 3-(4-bromoanilino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 1352029) is 3-(4-bromoanilino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

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

The canonical SMILES for 3-(4-bromoanilino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is COc1ccc(-c2csc(C(C#N)=CNc3ccc(Br)cc3)n2)cc1OC.

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

The InChIKey is PLFGCTQFUWZEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O2S/c1-25-18-8-3-13(9-19(18)26-2)17-12-27-20(24-17)14(10-22)11-23-16-6-4-15(21)5-7-16/h3-9,11-12,23H,1-2H3.

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

3-(4-bromoanilino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 442.34 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromoanilino)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 1352029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).