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

C18H12N6O4S2 — CID 137169004

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

2-[(E)-[5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]phenol (PubChem CID 137169004) has the molecular formula C18H12N6O4S2 and a molecular weight of 440.47 g/mol. Its IUPAC name is 2-[(E)-[5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]phenol.

Molecular Properties

• Compound Name: 2-[(E)-[5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]phenol
• PubChem CID: 137169004
• Molecular Formula: C18H12N6O4S2
• Molecular Weight: 440.47 g/mol
• Exact Mass: 440.04
• IUPAC Name: 2-[(E)-[5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]phenol
• SMILES: O=[N+]([O-])c1ccc(-c2nnc(CSc3nnc(/N=C/c4ccccc4O)s3)o2)cc1
• InChI: InChI=1S/C18H12N6O4S2/c25-14-4-2-1-3-12(14)9-19-17-22-23-18(30-17)29-10-15-20-21-16(28-15)11-5-7-13(8-6-11)24(26)27/h1-9,25H,10H2/b19-9+
• InChIKey: HLUOKXKIHMBNMQ-DJKKODMXSA-N
• XLogP: 4.24
• TPSA: 140.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.47
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(E)-[5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]phenol (CID 137169004) is 2-[(E)-[5-[[5-(4-nitrophenyl)-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-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]phenol?

The canonical SMILES for 2-[(E)-[5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]phenol is O=[N+]([O-])c1ccc(-c2nnc(CSc3nnc(/N=C/c4ccccc4O)s3)o2)cc1.

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

The InChIKey is HLUOKXKIHMBNMQ-DJKKODMXSA-N. The full InChI is InChI=1S/C18H12N6O4S2/c25-14-4-2-1-3-12(14)9-19-17-22-23-18(30-17)29-10-15-20-21-16(28-15)11-5-7-13(8-6-11)24(26)27/h1-9,25H,10H2/b19-9+.

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

2-[(E)-[5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]phenol has a molecular weight of 440.47 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[5-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]phenol is sourced from PubChem (CID 137169004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).