(E)-1-(4-bromophenyl)-N-[5-[(2-phenyl-1,3-selenazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanimine

C19H13BrN4S2Se — CID 72723360

About (E)-1-(4-bromophenyl)-N-[5-[(2-phenyl-1,3-selenazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanimine

(E)-1-(4-bromophenyl)-N-[5-[(2-phenyl-1,3-selenazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanimine (PubChem CID 72723360) has the molecular formula C19H13BrN4S2Se and a molecular weight of 520.34 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-N-[5-[(2-phenyl-1,3-selenazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanimine.

Molecular Properties

• Compound Name: (E)-1-(4-bromophenyl)-N-[5-[(2-phenyl-1,3-selenazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanimine
• PubChem CID: 72723360
• Molecular Formula: C19H13BrN4S2Se
• Molecular Weight: 520.34 g/mol
• Exact Mass: 519.89
• IUPAC Name: (E)-1-(4-bromophenyl)-N-[5-[(2-phenyl-1,3-selenazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanimine
• SMILES: Brc1ccc(/C=N/c2nnc(SCc3c[se]c(-c4ccccc4)n3)s2)cc1
• InChI: InChI=1S/C19H13BrN4S2Se/c20-15-8-6-13(7-9-15)10-21-18-23-24-19(26-18)25-11-16-12-27-17(22-16)14-4-2-1-3-5-14/h1-10,12H,11H2/b21-10+
• InChIKey: GGLLNSOJSBJVAL-UFFVCSGVSA-N
• XLogP: 5.46
• TPSA: 51.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.34
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-N-[5-[(2-phenyl-1,3-selenazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanimine?

The IUPAC name of (E)-1-(4-bromophenyl)-N-[5-[(2-phenyl-1,3-selenazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanimine (CID 72723360) is (E)-1-(4-bromophenyl)-N-[5-[(2-phenyl-1,3-selenazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanimine.

What is the SMILES notation for (E)-1-(4-bromophenyl)-N-[5-[(2-phenyl-1,3-selenazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanimine?

The canonical SMILES for (E)-1-(4-bromophenyl)-N-[5-[(2-phenyl-1,3-selenazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanimine is Brc1ccc(/C=N/c2nnc(SCc3c[se]c(-c4ccccc4)n3)s2)cc1.

What is the InChIKey of (E)-1-(4-bromophenyl)-N-[5-[(2-phenyl-1,3-selenazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanimine?

The InChIKey is GGLLNSOJSBJVAL-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H13BrN4S2Se/c20-15-8-6-13(7-9-15)10-21-18-23-24-19(26-18)25-11-16-12-27-17(22-16)14-4-2-1-3-5-14/h1-10,12H,11H2/b21-10+.

What are the key properties of (E)-1-(4-bromophenyl)-N-[5-[(2-phenyl-1,3-selenazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanimine?

(E)-1-(4-bromophenyl)-N-[5-[(2-phenyl-1,3-selenazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanimine has a molecular weight of 520.34 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(4-bromophenyl)-N-[5-[(2-phenyl-1,3-selenazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanimine is sourced from PubChem (CID 72723360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).