(E)-3-(4-fluoro-3-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C24H15FN4O2S — CID 51045231

About (E)-3-(4-fluoro-3-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

(E)-3-(4-fluoro-3-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 51045231) has the molecular formula C24H15FN4O2S and a molecular weight of 442.48 g/mol. Its IUPAC name is (E)-3-(4-fluoro-3-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-(4-fluoro-3-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 51045231
• Molecular Formula: C24H15FN4O2S
• Molecular Weight: 442.48 g/mol
• Exact Mass: 442.09
• IUPAC Name: (E)-3-(4-fluoro-3-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: N#C/C(=C\Nc1ccc(F)c([N+](=O)[O-])c1)c1nc(-c2ccc(-c3ccccc3)cc2)cs1
• InChI: InChI=1S/C24H15FN4O2S/c25-21-11-10-20(12-23(21)29(30)31)27-14-19(13-26)24-28-22(15-32-24)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-12,14-15,27H/b19-14+
• InChIKey: ITEIJEMUSDUXNG-XMHGGMMESA-N
• XLogP: 6.50
• TPSA: 91.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.48
LogP ≤ 5	6.50
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-(4-fluoro-3-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of (E)-3-(4-fluoro-3-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 51045231) is (E)-3-(4-fluoro-3-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

What is the SMILES notation for (E)-3-(4-fluoro-3-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The canonical SMILES for (E)-3-(4-fluoro-3-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is N#C/C(=C\Nc1ccc(F)c([N+](=O)[O-])c1)c1nc(-c2ccc(-c3ccccc3)cc2)cs1.

What is the InChIKey of (E)-3-(4-fluoro-3-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The InChIKey is ITEIJEMUSDUXNG-XMHGGMMESA-N. The full InChI is InChI=1S/C24H15FN4O2S/c25-21-11-10-20(12-23(21)29(30)31)27-14-19(13-26)24-28-22(15-32-24)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-12,14-15,27H/b19-14+.

What are the key properties of (E)-3-(4-fluoro-3-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

(E)-3-(4-fluoro-3-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 442.48 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-fluoro-3-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 51045231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).