2-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole

C18H11ClN4O3S — CID 9344969

About 2-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole

2-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 9344969) has the molecular formula C18H11ClN4O3S and a molecular weight of 398.83 g/mol. Its IUPAC name is 2-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
• PubChem CID: 9344969
• Molecular Formula: C18H11ClN4O3S
• Molecular Weight: 398.83 g/mol
• Exact Mass: 398.02
• IUPAC Name: 2-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
• SMILES: O=[N+]([O-])c1cccc(-c2nnc(SCc3cc4ccccc4nc3Cl)o2)c1
• InChI: InChI=1S/C18H11ClN4O3S/c19-16-13(8-11-4-1-2-7-15(11)20-16)10-27-18-22-21-17(26-18)12-5-3-6-14(9-12)23(24)25/h1-9H,10H2
• InChIKey: BZZHOYLVGRLNAS-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 94.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.83
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole?

The IUPAC name of 2-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole (CID 9344969) is 2-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole.

What is the SMILES notation for 2-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole?

The canonical SMILES for 2-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole is O=[N+]([O-])c1cccc(-c2nnc(SCc3cc4ccccc4nc3Cl)o2)c1.

What is the InChIKey of 2-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole?

The InChIKey is BZZHOYLVGRLNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN4O3S/c19-16-13(8-11-4-1-2-7-15(11)20-16)10-27-18-22-21-17(26-18)12-5-3-6-14(9-12)23(24)25/h1-9H,10H2.

What are the key properties of 2-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole?

2-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 398.83 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 9344969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).