3-(4-fluoro-2-nitroanilino)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile

C22H13FN4O2S — CID 4202223

About 3-(4-fluoro-2-nitroanilino)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile

3-(4-fluoro-2-nitroanilino)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 4202223) has the molecular formula C22H13FN4O2S and a molecular weight of 416.44 g/mol. Its IUPAC name is 3-(4-fluoro-2-nitroanilino)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-(4-fluoro-2-nitroanilino)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile
• PubChem CID: 4202223
• Molecular Formula: C22H13FN4O2S
• Molecular Weight: 416.44 g/mol
• Exact Mass: 416.07
• IUPAC Name: 3-(4-fluoro-2-nitroanilino)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile
• SMILES: N#CC(=CNc1ccc(F)cc1[N+](=O)[O-])c1nc(-c2cccc3ccccc23)cs1
• InChI: InChI=1S/C22H13FN4O2S/c23-16-8-9-19(21(10-16)27(28)29)25-12-15(11-24)22-26-20(13-30-22)18-7-3-5-14-4-1-2-6-17(14)18/h1-10,12-13,25H
• InChIKey: PPCFPIFAKMJQDU-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 91.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.44
LogP ≤ 5	5.99
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 3-(4-fluoro-2-nitroanilino)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

The IUPAC name of 3-(4-fluoro-2-nitroanilino)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 4202223) is 3-(4-fluoro-2-nitroanilino)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile.

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

The canonical SMILES for 3-(4-fluoro-2-nitroanilino)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile is N#CC(=CNc1ccc(F)cc1[N+](=O)[O-])c1nc(-c2cccc3ccccc23)cs1.

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

The InChIKey is PPCFPIFAKMJQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13FN4O2S/c23-16-8-9-19(21(10-16)27(28)29)25-12-15(11-24)22-26-20(13-30-22)18-7-3-5-14-4-1-2-6-17(14)18/h1-10,12-13,25H.

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

3-(4-fluoro-2-nitroanilino)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 416.44 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluoro-2-nitroanilino)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 4202223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).