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

C25H20Br2N4O3S2 — CID 19204919

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

N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 19204919) has the molecular formula C25H20Br2N4O3S2 and a molecular weight of 648.40 g/mol. Its IUPAC name is N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• PubChem CID: 19204919
• Molecular Formula: C25H20Br2N4O3S2
• Molecular Weight: 648.40 g/mol
• Exact Mass: 645.93
• IUPAC Name: N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• SMILES: COc1cc(C=NNC(=O)CSc2nnc(-c3ccccc3)s2)cc(Br)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C25H20Br2N4O3S2/c1-33-21-12-17(11-20(27)23(21)34-14-16-7-9-19(26)10-8-16)13-28-29-22(32)15-35-25-31-30-24(36-25)18-5-3-2-4-6-18/h2-13H,14-15H2,1H3,(H,29,32)
• InChIKey: JOQNJDODRGSZKX-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 85.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.40
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 19204919) is N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is COc1cc(C=NNC(=O)CSc2nnc(-c3ccccc3)s2)cc(Br)c1OCc1ccc(Br)cc1.

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

The InChIKey is JOQNJDODRGSZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Br2N4O3S2/c1-33-21-12-17(11-20(27)23(21)34-14-16-7-9-19(26)10-8-16)13-28-29-22(32)15-35-25-31-30-24(36-25)18-5-3-2-4-6-18/h2-13H,14-15H2,1H3,(H,29,32).

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

N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 648.40 g/mol, XLogP of 6.56, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 19204919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).