3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide

C26H20BrN3O5S — CID 4219536

About 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide

3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 4219536) has the molecular formula C26H20BrN3O5S and a molecular weight of 566.43 g/mol. Its IUPAC name is 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 4219536
• Molecular Formula: C26H20BrN3O5S
• Molecular Weight: 566.43 g/mol
• Exact Mass: 565.03
• IUPAC Name: 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: COc1cc(C=CC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc(Br)c1OCc1ccccc1
• InChI: InChI=1S/C26H20BrN3O5S/c1-34-23-13-18(12-21(27)25(23)35-15-17-6-3-2-4-7-17)10-11-24(31)29-26-28-22(16-36-26)19-8-5-9-20(14-19)30(32)33/h2-14,16H,15H2,1H3,(H,28,29,31)
• InChIKey: NDKAOUZSGCUHAF-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 103.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.43
LogP ≤ 5	6.72
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-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The IUPAC name of 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 4219536) is 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide.

What is the SMILES notation for 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The canonical SMILES for 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide is COc1cc(C=CC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc(Br)c1OCc1ccccc1.

What is the InChIKey of 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The InChIKey is NDKAOUZSGCUHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrN3O5S/c1-34-23-13-18(12-21(27)25(23)35-15-17-6-3-2-4-7-17)10-11-24(31)29-26-28-22(16-36-26)19-8-5-9-20(14-19)30(32)33/h2-14,16H,15H2,1H3,(H,28,29,31).

What are the key properties of 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide?

3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 566.43 g/mol, XLogP of 6.72, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 4219536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).