(1E)-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylethanimidate

C26H24N6O4S — CID 53295000

About (1E)-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylethanimidate

(1E)-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylethanimidate (PubChem CID 53295000) has the molecular formula C26H24N6O4S and a molecular weight of 516.58 g/mol. Its IUPAC name is (1E)-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylethanimidate.

Molecular Properties

• Compound Name: (1E)-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylethanimidate
• PubChem CID: 53295000
• Molecular Formula: C26H24N6O4S
• Molecular Weight: 516.58 g/mol
• Exact Mass: 516.16
• IUPAC Name: (1E)-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylethanimidate
• SMILES: O=C1/C(=C\C=C\c2ccccc2)N=C(SC/C([O-])=N\c2c[n+](N3CCOCC3)no2)N1c1ccccc1
• InChI: InChI=1S/C26H24N6O4S/c33-23(28-24-18-31(29-36-24)30-14-16-35-17-15-30)19-37-26-27-22(13-7-10-20-8-3-1-4-9-20)25(34)32(26)21-11-5-2-6-12-21/h1-13,18H,14-17,19H2/b10-7+,22-13+
• InChIKey: NGJBVAQABRTSKO-QNUVFLEMSA-N
• XLogP: 2.05
• TPSA: 110.47 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.58
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1E)-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylethanimidate?

The IUPAC name of (1E)-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylethanimidate (CID 53295000) is (1E)-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylethanimidate.

What is the SMILES notation for (1E)-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylethanimidate?

The canonical SMILES for (1E)-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylethanimidate is O=C1/C(=C\C=C\c2ccccc2)N=C(SC/C([O-])=N\c2c[n+](N3CCOCC3)no2)N1c1ccccc1.

What is the InChIKey of (1E)-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylethanimidate?

The InChIKey is NGJBVAQABRTSKO-QNUVFLEMSA-N. The full InChI is InChI=1S/C26H24N6O4S/c33-23(28-24-18-31(29-36-24)30-14-16-35-17-15-30)19-37-26-27-22(13-7-10-20-8-3-1-4-9-20)25(34)32(26)21-11-5-2-6-12-21/h1-13,18H,14-17,19H2/b10-7+,22-13+.

What are the key properties of (1E)-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylethanimidate?

(1E)-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylethanimidate has a molecular weight of 516.58 g/mol, XLogP of 2.05, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-2-yl]sulfanylethanimidate is sourced from PubChem (CID 53295000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).