(1E)-2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate

C26H24N6O3S — CID 53294488

About (1E)-2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate

(1E)-2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate (PubChem CID 53294488) has the molecular formula C26H24N6O3S and a molecular weight of 500.58 g/mol. Its IUPAC name is (1E)-2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate.

Molecular Properties

• Compound Name: (1E)-2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate
• PubChem CID: 53294488
• Molecular Formula: C26H24N6O3S
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.16
• IUPAC Name: (1E)-2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate
• SMILES: COc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(SC/C([O-])=N\c3c[n+](N(C)C)no3)n2)cc1
• InChI: InChI=1S/C26H24N6O3S/c1-17-5-7-18(8-6-17)21-13-23(19-9-11-20(34-4)12-10-19)28-26(22(21)14-27)36-16-24(33)29-25-15-32(30-35-25)31(2)3/h5-13,15H,16H2,1-4H3
• InChIKey: VSHPJTXKMAYQID-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 114.48 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	3.26
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1E)-2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate?

The IUPAC name of (1E)-2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate (CID 53294488) is (1E)-2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate.

What is the SMILES notation for (1E)-2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate?

The canonical SMILES for (1E)-2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate is COc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(SC/C([O-])=N\c3c[n+](N(C)C)no3)n2)cc1.

What is the InChIKey of (1E)-2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate?

The InChIKey is VSHPJTXKMAYQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O3S/c1-17-5-7-18(8-6-17)21-13-23(19-9-11-20(34-4)12-10-19)28-26(22(21)14-27)36-16-24(33)29-25-15-32(30-35-25)31(2)3/h5-13,15H,16H2,1-4H3.

What are the key properties of (1E)-2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate?

(1E)-2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate has a molecular weight of 500.58 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]ethanimidate is sourced from PubChem (CID 53294488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).