(E)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(2-nitrophenyl)methanimine

C16H11ClN4O2S2 — CID 45140906

About (E)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(2-nitrophenyl)methanimine

(E)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(2-nitrophenyl)methanimine (PubChem CID 45140906) has the molecular formula C16H11ClN4O2S2 and a molecular weight of 390.88 g/mol. Its IUPAC name is (E)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(2-nitrophenyl)methanimine.

Molecular Properties

• Compound Name: (E)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(2-nitrophenyl)methanimine
• PubChem CID: 45140906
• Molecular Formula: C16H11ClN4O2S2
• Molecular Weight: 390.88 g/mol
• Exact Mass: 390.00
• IUPAC Name: (E)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(2-nitrophenyl)methanimine
• SMILES: O=[N+]([O-])c1ccccc1/C=N/c1nnc(SCc2ccc(Cl)cc2)s1
• InChI: InChI=1S/C16H11ClN4O2S2/c17-13-7-5-11(6-8-13)10-24-16-20-19-15(25-16)18-9-12-3-1-2-4-14(12)21(22)23/h1-9H,10H2/b18-9+
• InChIKey: KUZDXOVOGHCISW-GIJQJNRQSA-N
• XLogP: 5.14
• TPSA: 81.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.88
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (E)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(2-nitrophenyl)methanimine?

The IUPAC name of (E)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(2-nitrophenyl)methanimine (CID 45140906) is (E)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(2-nitrophenyl)methanimine.

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

The canonical SMILES for (E)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(2-nitrophenyl)methanimine is O=[N+]([O-])c1ccccc1/C=N/c1nnc(SCc2ccc(Cl)cc2)s1.

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

The InChIKey is KUZDXOVOGHCISW-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H11ClN4O2S2/c17-13-7-5-11(6-8-13)10-24-16-20-19-15(25-16)18-9-12-3-1-2-4-14(12)21(22)23/h1-9H,10H2/b18-9+.

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

(E)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(2-nitrophenyl)methanimine has a molecular weight of 390.88 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(2-nitrophenyl)methanimine is sourced from PubChem (CID 45140906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).