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

C24H16N4O2S — CID 2856066

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

(E)-3-(2-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 2856066) has the molecular formula C24H16N4O2S and a molecular weight of 424.49 g/mol. Its IUPAC name is (E)-3-(2-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-(2-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 2856066
• Molecular Formula: C24H16N4O2S
• Molecular Weight: 424.49 g/mol
• Exact Mass: 424.10
• IUPAC Name: (E)-3-(2-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: N#C/C(=C\Nc1ccccc1[N+](=O)[O-])c1nc(-c2ccc(-c3ccccc3)cc2)cs1
• InChI: InChI=1S/C24H16N4O2S/c25-14-20(15-26-21-8-4-5-9-23(21)28(29)30)24-27-22(16-31-24)19-12-10-18(11-13-19)17-6-2-1-3-7-17/h1-13,15-16,26H/b20-15+
• InChIKey: LILDEYAKVBXIMC-HMMYKYKNSA-N
• XLogP: 6.36
• TPSA: 91.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.49
LogP ≤ 5	6.36
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-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of (E)-3-(2-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 2856066) is (E)-3-(2-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

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

The canonical SMILES for (E)-3-(2-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is N#C/C(=C\Nc1ccccc1[N+](=O)[O-])c1nc(-c2ccc(-c3ccccc3)cc2)cs1.

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

The InChIKey is LILDEYAKVBXIMC-HMMYKYKNSA-N. The full InChI is InChI=1S/C24H16N4O2S/c25-14-20(15-26-21-8-4-5-9-23(21)28(29)30)24-27-22(16-31-24)19-12-10-18(11-13-19)17-6-2-1-3-7-17/h1-13,15-16,26H/b20-15+.

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

(E)-3-(2-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 424.49 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 2856066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).