N-[(E)-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide

C28H26BrN3O3S2 — CID 19194422

About N-[(E)-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide

N-[(E)-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide (PubChem CID 19194422) has the molecular formula C28H26BrN3O3S2 and a molecular weight of 596.57 g/mol. Its IUPAC name is N-[(E)-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
• PubChem CID: 19194422
• Molecular Formula: C28H26BrN3O3S2
• Molecular Weight: 596.57 g/mol
• Exact Mass: 595.06
• IUPAC Name: N-[(E)-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
• SMILES: CCOc1cc(/C=N/NC(=O)CSc2nc(-c3ccccc3)cs2)cc(Br)c1OCc1ccccc1C
• InChI: InChI=1S/C28H26BrN3O3S2/c1-3-34-25-14-20(13-23(29)27(25)35-16-22-12-8-7-9-19(22)2)15-30-32-26(33)18-37-28-31-24(17-36-28)21-10-5-4-6-11-21/h4-15,17H,3,16,18H2,1-2H3,(H,32,33)/b30-15+
• InChIKey: GSDGSFPEJSHCQL-FJEPWZHXSA-N
• XLogP: 7.10
• TPSA: 72.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.57
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[(E)-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide (CID 19194422) is N-[(E)-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[(E)-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-[(E)-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide is CCOc1cc(/C=N/NC(=O)CSc2nc(-c3ccccc3)cs2)cc(Br)c1OCc1ccccc1C.

What is the InChIKey of N-[(E)-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide?

The InChIKey is GSDGSFPEJSHCQL-FJEPWZHXSA-N. The full InChI is InChI=1S/C28H26BrN3O3S2/c1-3-34-25-14-20(13-23(29)27(25)35-16-22-12-8-7-9-19(22)2)15-30-32-26(33)18-37-28-31-24(17-36-28)21-10-5-4-6-11-21/h4-15,17H,3,16,18H2,1-2H3,(H,32,33)/b30-15+.

What are the key properties of N-[(E)-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide?

N-[(E)-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide has a molecular weight of 596.57 g/mol, XLogP of 7.10, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 19194422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).