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

C27H23Br2N3O3S2 — CID 19194430

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

N-[(E)-[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide (PubChem CID 19194430) has the molecular formula C27H23Br2N3O3S2 and a molecular weight of 661.44 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
• PubChem CID: 19194430
• Molecular Formula: C27H23Br2N3O3S2
• Molecular Weight: 661.44 g/mol
• Exact Mass: 658.95
• IUPAC Name: N-[(E)-[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
• SMILES: CCOc1cc(/C=N/NC(=O)CSc2nc(-c3ccccc3)cs2)cc(Br)c1OCc1cccc(Br)c1
• InChI: InChI=1S/C27H23Br2N3O3S2/c1-2-34-24-13-19(12-22(29)26(24)35-15-18-7-6-10-21(28)11-18)14-30-32-25(33)17-37-27-31-23(16-36-27)20-8-4-3-5-9-20/h3-14,16H,2,15,17H2,1H3,(H,32,33)/b30-14+
• InChIKey: FHSYGEJEYWHYBX-AMVVHIIESA-N
• XLogP: 7.56
• 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	661.44
LogP ≤ 5	7.56
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-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[(E)-[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide (CID 19194430) is N-[(E)-[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-[(E)-[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide is CCOc1cc(/C=N/NC(=O)CSc2nc(-c3ccccc3)cs2)cc(Br)c1OCc1cccc(Br)c1.

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

The InChIKey is FHSYGEJEYWHYBX-AMVVHIIESA-N. The full InChI is InChI=1S/C27H23Br2N3O3S2/c1-2-34-24-13-19(12-22(29)26(24)35-15-18-7-6-10-21(28)11-18)14-30-32-25(33)17-37-27-31-23(16-36-27)20-8-4-3-5-9-20/h3-14,16H,2,15,17H2,1H3,(H,32,33)/b30-14+.

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

N-[(E)-[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide has a molecular weight of 661.44 g/mol, XLogP of 7.56, 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-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 19194430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).