4-[[6-[[5-methyl-4-[(Z)-prop-2-enylideneamino]-1H-imidazol-2-yl]amino]-5-phenoxy-3-pyridinyl]sulfanyl]benzonitrile

C25H20N6OS — CID 143556280

About 4-[[6-[[5-methyl-4-[(Z)-prop-2-enylideneamino]-1H-imidazol-2-yl]amino]-5-phenoxy-3-pyridinyl]sulfanyl]benzonitrile

4-[[6-[[5-methyl-4-[(Z)-prop-2-enylideneamino]-1H-imidazol-2-yl]amino]-5-phenoxy-3-pyridinyl]sulfanyl]benzonitrile (PubChem CID 143556280) has the molecular formula C25H20N6OS and a molecular weight of 452.54 g/mol. Its IUPAC name is 4-[[6-[[5-methyl-4-[(Z)-prop-2-enylideneamino]-1H-imidazol-2-yl]amino]-5-phenoxy-3-pyridinyl]sulfanyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[6-[[5-methyl-4-[(Z)-prop-2-enylideneamino]-1H-imidazol-2-yl]amino]-5-phenoxy-3-pyridinyl]sulfanyl]benzonitrile
• PubChem CID: 143556280
• Molecular Formula: C25H20N6OS
• Molecular Weight: 452.54 g/mol
• Exact Mass: 452.14
• IUPAC Name: 4-[[6-[[5-methyl-4-[(Z)-prop-2-enylideneamino]-1H-imidazol-2-yl]amino]-5-phenoxy-3-pyridinyl]sulfanyl]benzonitrile
• SMILES: C=C/C=N\c1nc(Nc2ncc(Sc3ccc(C#N)cc3)cc2Oc2ccccc2)[nH]c1C
• InChI: InChI=1S/C25H20N6OS/c1-3-13-27-23-17(2)29-25(30-23)31-24-22(32-19-7-5-4-6-8-19)14-21(16-28-24)33-20-11-9-18(15-26)10-12-20/h3-14,16H,1H2,2H3,(H2,28,29,30,31)/b27-13-
• InChIKey: VDPNEUJXYIZLKJ-WKIKZPBSSA-N
• XLogP: 6.56
• TPSA: 98.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.54
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
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 4-[[6-[[5-methyl-4-[(Z)-prop-2-enylideneamino]-1H-imidazol-2-yl]amino]-5-phenoxy-3-pyridinyl]sulfanyl]benzonitrile?

The IUPAC name of 4-[[6-[[5-methyl-4-[(Z)-prop-2-enylideneamino]-1H-imidazol-2-yl]amino]-5-phenoxy-3-pyridinyl]sulfanyl]benzonitrile (CID 143556280) is 4-[[6-[[5-methyl-4-[(Z)-prop-2-enylideneamino]-1H-imidazol-2-yl]amino]-5-phenoxy-3-pyridinyl]sulfanyl]benzonitrile.

What is the SMILES notation for 4-[[6-[[5-methyl-4-[(Z)-prop-2-enylideneamino]-1H-imidazol-2-yl]amino]-5-phenoxy-3-pyridinyl]sulfanyl]benzonitrile?

The canonical SMILES for 4-[[6-[[5-methyl-4-[(Z)-prop-2-enylideneamino]-1H-imidazol-2-yl]amino]-5-phenoxy-3-pyridinyl]sulfanyl]benzonitrile is C=C/C=N\c1nc(Nc2ncc(Sc3ccc(C#N)cc3)cc2Oc2ccccc2)[nH]c1C.

What is the InChIKey of 4-[[6-[[5-methyl-4-[(Z)-prop-2-enylideneamino]-1H-imidazol-2-yl]amino]-5-phenoxy-3-pyridinyl]sulfanyl]benzonitrile?

The InChIKey is VDPNEUJXYIZLKJ-WKIKZPBSSA-N. The full InChI is InChI=1S/C25H20N6OS/c1-3-13-27-23-17(2)29-25(30-23)31-24-22(32-19-7-5-4-6-8-19)14-21(16-28-24)33-20-11-9-18(15-26)10-12-20/h3-14,16H,1H2,2H3,(H2,28,29,30,31)/b27-13-.

What are the key properties of 4-[[6-[[5-methyl-4-[(Z)-prop-2-enylideneamino]-1H-imidazol-2-yl]amino]-5-phenoxy-3-pyridinyl]sulfanyl]benzonitrile?

4-[[6-[[5-methyl-4-[(Z)-prop-2-enylideneamino]-1H-imidazol-2-yl]amino]-5-phenoxy-3-pyridinyl]sulfanyl]benzonitrile has a molecular weight of 452.54 g/mol, XLogP of 6.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[[5-methyl-4-[(Z)-prop-2-enylideneamino]-1H-imidazol-2-yl]amino]-5-phenoxy-3-pyridinyl]sulfanyl]benzonitrile is sourced from PubChem (CID 143556280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).