3-(3-methoxy-4-phenylmethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide

C26H21N3O5S — CID 4287739

About 3-(3-methoxy-4-phenylmethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide

3-(3-methoxy-4-phenylmethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 4287739) has the molecular formula C26H21N3O5S and a molecular weight of 487.54 g/mol. Its IUPAC name is 3-(3-methoxy-4-phenylmethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(3-methoxy-4-phenylmethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 4287739
• Molecular Formula: C26H21N3O5S
• Molecular Weight: 487.54 g/mol
• Exact Mass: 487.12
• IUPAC Name: 3-(3-methoxy-4-phenylmethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: COc1cc(C=CC(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)ccc1OCc1ccccc1
• InChI: InChI=1S/C26H21N3O5S/c1-33-24-15-18(7-13-23(24)34-16-19-5-3-2-4-6-19)8-14-25(30)28-26-27-22(17-35-26)20-9-11-21(12-10-20)29(31)32/h2-15,17H,16H2,1H3,(H,27,28,30)
• InChIKey: SIZVWGXAXAPZBM-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 103.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.54
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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-phenylmethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The IUPAC name of 3-(3-methoxy-4-phenylmethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 4287739) is 3-(3-methoxy-4-phenylmethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide.

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

The canonical SMILES for 3-(3-methoxy-4-phenylmethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide is COc1cc(C=CC(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)ccc1OCc1ccccc1.

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

The InChIKey is SIZVWGXAXAPZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O5S/c1-33-24-15-18(7-13-23(24)34-16-19-5-3-2-4-6-19)8-14-25(30)28-26-27-22(17-35-26)20-9-11-21(12-10-20)29(31)32/h2-15,17H,16H2,1H3,(H,27,28,30).

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

3-(3-methoxy-4-phenylmethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 487.54 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-methoxy-4-phenylmethoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 4287739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).