3-(3-methoxy-4-phenacyloxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C27H19N3O5S — CID 3142322

About 3-(3-methoxy-4-phenacyloxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

3-(3-methoxy-4-phenacyloxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 3142322) has the molecular formula C27H19N3O5S and a molecular weight of 497.53 g/mol. Its IUPAC name is 3-(3-methoxy-4-phenacyloxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-(3-methoxy-4-phenacyloxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 3142322
• Molecular Formula: C27H19N3O5S
• Molecular Weight: 497.53 g/mol
• Exact Mass: 497.10
• IUPAC Name: 3-(3-methoxy-4-phenacyloxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: COc1cc(C=C(C#N)c2nc(-c3cccc([N+](=O)[O-])c3)cs2)ccc1OCC(=O)c1ccccc1
• InChI: InChI=1S/C27H19N3O5S/c1-34-26-13-18(10-11-25(26)35-16-24(31)19-6-3-2-4-7-19)12-21(15-28)27-29-23(17-36-27)20-8-5-9-22(14-20)30(32)33/h2-14,17H,16H2,1H3
• InChIKey: LZHBTYVTQUNRDT-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 115.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.53
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(3-methoxy-4-phenacyloxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of 3-(3-methoxy-4-phenacyloxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 3142322) is 3-(3-methoxy-4-phenacyloxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

What is the SMILES notation for 3-(3-methoxy-4-phenacyloxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The canonical SMILES for 3-(3-methoxy-4-phenacyloxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is COc1cc(C=C(C#N)c2nc(-c3cccc([N+](=O)[O-])c3)cs2)ccc1OCC(=O)c1ccccc1.

What is the InChIKey of 3-(3-methoxy-4-phenacyloxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The InChIKey is LZHBTYVTQUNRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O5S/c1-34-26-13-18(10-11-25(26)35-16-24(31)19-6-3-2-4-7-19)12-21(15-28)27-29-23(17-36-27)20-8-5-9-22(14-20)30(32)33/h2-14,17H,16H2,1H3.

What are the key properties of 3-(3-methoxy-4-phenacyloxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

3-(3-methoxy-4-phenacyloxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 497.53 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-methoxy-4-phenacyloxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 3142322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).