(E)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile

C22H13N3O2S — CID 18864205

About (E)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile

(E)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 18864205) has the molecular formula C22H13N3O2S and a molecular weight of 383.43 g/mol. Its IUPAC name is (E)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile
• PubChem CID: 18864205
• Molecular Formula: C22H13N3O2S
• Molecular Weight: 383.43 g/mol
• Exact Mass: 383.07
• IUPAC Name: (E)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile
• SMILES: N#C/C(=C\c1ccc([N+](=O)[O-])cc1)c1nc(-c2ccc3ccccc3c2)cs1
• InChI: InChI=1S/C22H13N3O2S/c23-13-19(11-15-5-9-20(10-6-15)25(26)27)22-24-21(14-28-22)18-8-7-16-3-1-2-4-17(16)12-18/h1-12,14H/b19-11+
• InChIKey: DSONVHIKYMCMLC-YBFXNURJSA-N
• XLogP: 5.94
• TPSA: 79.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.43
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile?

The IUPAC name of (E)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile (CID 18864205) is (E)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile.

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

The canonical SMILES for (E)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile is N#C/C(=C\c1ccc([N+](=O)[O-])cc1)c1nc(-c2ccc3ccccc3c2)cs1.

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

The InChIKey is DSONVHIKYMCMLC-YBFXNURJSA-N. The full InChI is InChI=1S/C22H13N3O2S/c23-13-19(11-15-5-9-20(10-6-15)25(26)27)22-24-21(14-28-22)18-8-7-16-3-1-2-4-17(16)12-18/h1-12,14H/b19-11+.

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

(E)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 383.43 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 18864205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).