3-[[[5-[3-ethenyl-4-(methylideneamino)phenyl]-1,2,4-thiadiazol-3-yl]amino]methyl]quinoline-7-carbonitrile

C22H16N6S — CID 145293539

About 3-[[[5-[3-ethenyl-4-(methylideneamino)phenyl]-1,2,4-thiadiazol-3-yl]amino]methyl]quinoline-7-carbonitrile

3-[[[5-[3-ethenyl-4-(methylideneamino)phenyl]-1,2,4-thiadiazol-3-yl]amino]methyl]quinoline-7-carbonitrile (PubChem CID 145293539) has the molecular formula C22H16N6S and a molecular weight of 396.48 g/mol. Its IUPAC name is 3-[[[5-[3-ethenyl-4-(methylideneamino)phenyl]-1,2,4-thiadiazol-3-yl]amino]methyl]quinoline-7-carbonitrile.

Molecular Properties

• Compound Name: 3-[[[5-[3-ethenyl-4-(methylideneamino)phenyl]-1,2,4-thiadiazol-3-yl]amino]methyl]quinoline-7-carbonitrile
• PubChem CID: 145293539
• Molecular Formula: C22H16N6S
• Molecular Weight: 396.48 g/mol
• Exact Mass: 396.12
• IUPAC Name: 3-[[[5-[3-ethenyl-4-(methylideneamino)phenyl]-1,2,4-thiadiazol-3-yl]amino]methyl]quinoline-7-carbonitrile
• SMILES: C=Cc1cc(-c2nc(NCc3cnc4cc(C#N)ccc4c3)ns2)ccc1N=C
• InChI: InChI=1S/C22H16N6S/c1-3-16-10-18(6-7-19(16)24-2)21-27-22(28-29-21)26-13-15-8-17-5-4-14(11-23)9-20(17)25-12-15/h3-10,12H,1-2,13H2,(H,26,28)
• InChIKey: WUMWNAYTPLQJON-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 86.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.48
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[[5-[3-ethenyl-4-(methylideneamino)phenyl]-1,2,4-thiadiazol-3-yl]amino]methyl]quinoline-7-carbonitrile?

The IUPAC name of 3-[[[5-[3-ethenyl-4-(methylideneamino)phenyl]-1,2,4-thiadiazol-3-yl]amino]methyl]quinoline-7-carbonitrile (CID 145293539) is 3-[[[5-[3-ethenyl-4-(methylideneamino)phenyl]-1,2,4-thiadiazol-3-yl]amino]methyl]quinoline-7-carbonitrile.

What is the SMILES notation for 3-[[[5-[3-ethenyl-4-(methylideneamino)phenyl]-1,2,4-thiadiazol-3-yl]amino]methyl]quinoline-7-carbonitrile?

The canonical SMILES for 3-[[[5-[3-ethenyl-4-(methylideneamino)phenyl]-1,2,4-thiadiazol-3-yl]amino]methyl]quinoline-7-carbonitrile is C=Cc1cc(-c2nc(NCc3cnc4cc(C#N)ccc4c3)ns2)ccc1N=C.

What is the InChIKey of 3-[[[5-[3-ethenyl-4-(methylideneamino)phenyl]-1,2,4-thiadiazol-3-yl]amino]methyl]quinoline-7-carbonitrile?

The InChIKey is WUMWNAYTPLQJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6S/c1-3-16-10-18(6-7-19(16)24-2)21-27-22(28-29-21)26-13-15-8-17-5-4-14(11-23)9-20(17)25-12-15/h3-10,12H,1-2,13H2,(H,26,28).

What are the key properties of 3-[[[5-[3-ethenyl-4-(methylideneamino)phenyl]-1,2,4-thiadiazol-3-yl]amino]methyl]quinoline-7-carbonitrile?

3-[[[5-[3-ethenyl-4-(methylideneamino)phenyl]-1,2,4-thiadiazol-3-yl]amino]methyl]quinoline-7-carbonitrile has a molecular weight of 396.48 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[5-[3-ethenyl-4-(methylideneamino)phenyl]-1,2,4-thiadiazol-3-yl]amino]methyl]quinoline-7-carbonitrile is sourced from PubChem (CID 145293539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).