(E)-3-(2-bromo-4-nitroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile

C18H11BrN4O2S — CID 2856378

About (E)-3-(2-bromo-4-nitroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-(2-bromo-4-nitroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 2856378) has the molecular formula C18H11BrN4O2S and a molecular weight of 427.28 g/mol. Its IUPAC name is (E)-3-(2-bromo-4-nitroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-(2-bromo-4-nitroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
• PubChem CID: 2856378
• Molecular Formula: C18H11BrN4O2S
• Molecular Weight: 427.28 g/mol
• Exact Mass: 425.98
• IUPAC Name: (E)-3-(2-bromo-4-nitroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
• SMILES: N#C/C(=C\Nc1ccc([N+](=O)[O-])cc1Br)c1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C18H11BrN4O2S/c19-15-8-14(23(24)25)6-7-16(15)21-10-13(9-20)18-22-17(11-26-18)12-4-2-1-3-5-12/h1-8,10-11,21H/b13-10+
• InChIKey: FBXVTUZTLWPEGM-JLHYYAGUSA-N
• XLogP: 5.46
• TPSA: 91.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.28
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromo-4-nitroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The IUPAC name of (E)-3-(2-bromo-4-nitroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 2856378) is (E)-3-(2-bromo-4-nitroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-(2-bromo-4-nitroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The canonical SMILES for (E)-3-(2-bromo-4-nitroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is N#C/C(=C\Nc1ccc([N+](=O)[O-])cc1Br)c1nc(-c2ccccc2)cs1.

What is the InChIKey of (E)-3-(2-bromo-4-nitroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The InChIKey is FBXVTUZTLWPEGM-JLHYYAGUSA-N. The full InChI is InChI=1S/C18H11BrN4O2S/c19-15-8-14(23(24)25)6-7-16(15)21-10-13(9-20)18-22-17(11-26-18)12-4-2-1-3-5-12/h1-8,10-11,21H/b13-10+.

What are the key properties of (E)-3-(2-bromo-4-nitroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?

(E)-3-(2-bromo-4-nitroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 427.28 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-bromo-4-nitroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 2856378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).