2-[(E)-[5-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]phenol

C18H12BrN5O2S2 — CID 137168996

About 2-[(E)-[5-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]phenol

2-[(E)-[5-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]phenol (PubChem CID 137168996) has the molecular formula C18H12BrN5O2S2 and a molecular weight of 474.37 g/mol. Its IUPAC name is 2-[(E)-[5-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]phenol.

Molecular Properties

• Compound Name: 2-[(E)-[5-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]phenol
• PubChem CID: 137168996
• Molecular Formula: C18H12BrN5O2S2
• Molecular Weight: 474.37 g/mol
• Exact Mass: 472.96
• IUPAC Name: 2-[(E)-[5-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]phenol
• SMILES: Oc1ccccc1/C=N/c1nnc(SCc2nnc(-c3ccc(Br)cc3)o2)s1
• InChI: InChI=1S/C18H12BrN5O2S2/c19-13-7-5-11(6-8-13)16-22-21-15(26-16)10-27-18-24-23-17(28-18)20-9-12-3-1-2-4-14(12)25/h1-9,25H,10H2/b20-9+
• InChIKey: FIBSENCUUFHULG-AWQFTUOYSA-N
• XLogP: 5.10
• TPSA: 97.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.37
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[5-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]phenol?

The IUPAC name of 2-[(E)-[5-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]phenol (CID 137168996) is 2-[(E)-[5-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]phenol.

What is the SMILES notation for 2-[(E)-[5-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]phenol?

The canonical SMILES for 2-[(E)-[5-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]phenol is Oc1ccccc1/C=N/c1nnc(SCc2nnc(-c3ccc(Br)cc3)o2)s1.

What is the InChIKey of 2-[(E)-[5-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]phenol?

The InChIKey is FIBSENCUUFHULG-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H12BrN5O2S2/c19-13-7-5-11(6-8-13)16-22-21-15(26-16)10-27-18-24-23-17(28-18)20-9-12-3-1-2-4-14(12)25/h1-9,25H,10H2/b20-9+.

What are the key properties of 2-[(E)-[5-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]phenol?

2-[(E)-[5-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]phenol has a molecular weight of 474.37 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[5-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]phenol is sourced from PubChem (CID 137168996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).