(E)-3-(2-methoxy-5-nitrophenyl)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile

C23H15N3O3S — CID 6230489

About (E)-3-(2-methoxy-5-nitrophenyl)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-(2-methoxy-5-nitrophenyl)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 6230489) has the molecular formula C23H15N3O3S and a molecular weight of 413.46 g/mol. Its IUPAC name is (E)-3-(2-methoxy-5-nitrophenyl)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-(2-methoxy-5-nitrophenyl)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile
• PubChem CID: 6230489
• Molecular Formula: C23H15N3O3S
• Molecular Weight: 413.46 g/mol
• Exact Mass: 413.08
• IUPAC Name: (E)-3-(2-methoxy-5-nitrophenyl)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile
• SMILES: COc1ccc([N+](=O)[O-])cc1/C=C(\C#N)c1nc(-c2cccc3ccccc23)cs1
• InChI: InChI=1S/C23H15N3O3S/c1-29-22-10-9-18(26(27)28)12-16(22)11-17(13-24)23-25-21(14-30-23)20-8-4-6-15-5-2-3-7-19(15)20/h2-12,14H,1H3/b17-11+
• InChIKey: JANIXJKKUPEECC-GZTJUZNOSA-N
• XLogP: 5.94
• TPSA: 89.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.46
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
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-methoxy-5-nitrophenyl)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

The IUPAC name of (E)-3-(2-methoxy-5-nitrophenyl)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 6230489) is (E)-3-(2-methoxy-5-nitrophenyl)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-(2-methoxy-5-nitrophenyl)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

The canonical SMILES for (E)-3-(2-methoxy-5-nitrophenyl)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile is COc1ccc([N+](=O)[O-])cc1/C=C(\C#N)c1nc(-c2cccc3ccccc23)cs1.

What is the InChIKey of (E)-3-(2-methoxy-5-nitrophenyl)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

The InChIKey is JANIXJKKUPEECC-GZTJUZNOSA-N. The full InChI is InChI=1S/C23H15N3O3S/c1-29-22-10-9-18(26(27)28)12-16(22)11-17(13-24)23-25-21(14-30-23)20-8-4-6-15-5-2-3-7-19(15)20/h2-12,14H,1H3/b17-11+.

What are the key properties of (E)-3-(2-methoxy-5-nitrophenyl)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

(E)-3-(2-methoxy-5-nitrophenyl)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 413.46 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-methoxy-5-nitrophenyl)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 6230489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).