(NE)-N-[2-[[5-[2-(4-chlorophenyl)-6-methoxyquinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethylidene]hydroxylamine

C26H19ClN4O3S — CID 155807533

About (NE)-N-[2-[[5-[2-(4-chlorophenyl)-6-methoxyquinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethylidene]hydroxylamine

(NE)-N-[2-[[5-[2-(4-chlorophenyl)-6-methoxyquinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethylidene]hydroxylamine (PubChem CID 155807533) has the molecular formula C26H19ClN4O3S and a molecular weight of 502.98 g/mol. Its IUPAC name is (NE)-N-[2-[[5-[2-(4-chlorophenyl)-6-methoxyquinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethylidene]hydroxylamine.

Molecular Properties

• Compound Name: (NE)-N-[2-[[5-[2-(4-chlorophenyl)-6-methoxyquinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethylidene]hydroxylamine
• PubChem CID: 155807533
• Molecular Formula: C26H19ClN4O3S
• Molecular Weight: 502.98 g/mol
• Exact Mass: 502.09
• IUPAC Name: (NE)-N-[2-[[5-[2-(4-chlorophenyl)-6-methoxyquinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethylidene]hydroxylamine
• SMILES: COc1ccc2nc(-c3ccc(Cl)cc3)cc(-c3nnc(SC/C(=N/O)c4ccccc4)o3)c2c1
• InChI: InChI=1S/C26H19ClN4O3S/c1-33-19-11-12-22-20(13-19)21(14-23(28-22)17-7-9-18(27)10-8-17)25-29-30-26(34-25)35-15-24(31-32)16-5-3-2-4-6-16/h2-14,32H,15H2,1H3/b31-24-
• InChIKey: SRRZRFQDCNVYQD-QLTSDVKISA-N
• XLogP: 6.58
• TPSA: 93.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.98
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[2-[[5-[2-(4-chlorophenyl)-6-methoxyquinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethylidene]hydroxylamine?

The IUPAC name of (NE)-N-[2-[[5-[2-(4-chlorophenyl)-6-methoxyquinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethylidene]hydroxylamine (CID 155807533) is (NE)-N-[2-[[5-[2-(4-chlorophenyl)-6-methoxyquinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethylidene]hydroxylamine.

What is the SMILES notation for (NE)-N-[2-[[5-[2-(4-chlorophenyl)-6-methoxyquinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethylidene]hydroxylamine?

The canonical SMILES for (NE)-N-[2-[[5-[2-(4-chlorophenyl)-6-methoxyquinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethylidene]hydroxylamine is COc1ccc2nc(-c3ccc(Cl)cc3)cc(-c3nnc(SC/C(=N/O)c4ccccc4)o3)c2c1.

What is the InChIKey of (NE)-N-[2-[[5-[2-(4-chlorophenyl)-6-methoxyquinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethylidene]hydroxylamine?

The InChIKey is SRRZRFQDCNVYQD-QLTSDVKISA-N. The full InChI is InChI=1S/C26H19ClN4O3S/c1-33-19-11-12-22-20(13-19)21(14-23(28-22)17-7-9-18(27)10-8-17)25-29-30-26(34-25)35-15-24(31-32)16-5-3-2-4-6-16/h2-14,32H,15H2,1H3/b31-24-.

What are the key properties of (NE)-N-[2-[[5-[2-(4-chlorophenyl)-6-methoxyquinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethylidene]hydroxylamine?

(NE)-N-[2-[[5-[2-(4-chlorophenyl)-6-methoxyquinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethylidene]hydroxylamine has a molecular weight of 502.98 g/mol, XLogP of 6.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (NE)-N-[2-[[5-[2-(4-chlorophenyl)-6-methoxyquinolin-4-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethylidene]hydroxylamine is sourced from PubChem (CID 155807533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).