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

C20H16BrN3OS — CID 1415172

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

(E)-3-(2-bromo-4-methylanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 1415172) has the molecular formula C20H16BrN3OS and a molecular weight of 426.34 g/mol. Its IUPAC name is (E)-3-(2-bromo-4-methylanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-(2-bromo-4-methylanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 1415172
• Molecular Formula: C20H16BrN3OS
• Molecular Weight: 426.34 g/mol
• Exact Mass: 425.02
• IUPAC Name: (E)-3-(2-bromo-4-methylanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: COc1cccc(-c2csc(/C(C#N)=C/Nc3ccc(C)cc3Br)n2)c1
• InChI: InChI=1S/C20H16BrN3OS/c1-13-6-7-18(17(21)8-13)23-11-15(10-22)20-24-19(12-26-20)14-4-3-5-16(9-14)25-2/h3-9,11-12,23H,1-2H3/b15-11+
• InChIKey: WTCDJLYELVTDNG-RVDMUPIBSA-N
• XLogP: 5.87
• TPSA: 57.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.34
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-3-(2-bromo-4-methylanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 1415172) is (E)-3-(2-bromo-4-methylanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

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

The canonical SMILES for (E)-3-(2-bromo-4-methylanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is COc1cccc(-c2csc(/C(C#N)=C/Nc3ccc(C)cc3Br)n2)c1.

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

The InChIKey is WTCDJLYELVTDNG-RVDMUPIBSA-N. The full InChI is InChI=1S/C20H16BrN3OS/c1-13-6-7-18(17(21)8-13)23-11-15(10-22)20-24-19(12-26-20)14-4-3-5-16(9-14)25-2/h3-9,11-12,23H,1-2H3/b15-11+.

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

(E)-3-(2-bromo-4-methylanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 426.34 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-bromo-4-methylanilino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 1415172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).