2-[[2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzonitrile

C25H17N3O3S — CID 1281273

About 2-[[2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzonitrile

2-[[2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzonitrile (PubChem CID 1281273) has the molecular formula C25H17N3O3S and a molecular weight of 439.50 g/mol. Its IUPAC name is 2-[[2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzonitrile
• PubChem CID: 1281273
• Molecular Formula: C25H17N3O3S
• Molecular Weight: 439.50 g/mol
• Exact Mass: 439.10
• IUPAC Name: 2-[[2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzonitrile
• SMILES: COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCc1ccccc1C#N
• InChI: InChI=1S/C25H17N3O3S/c1-30-22-12-16(10-11-21(22)31-15-18-7-3-2-6-17(18)14-26)13-23-24(29)28-20-9-5-4-8-19(20)27-25(28)32-23/h2-13H,15H2,1H3/b23-13-
• InChIKey: WVWAZIHVNQLQCF-QRVIBDJDSA-N
• XLogP: 3.92
• TPSA: 76.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.50
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzonitrile (CID 1281273) is 2-[[2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzonitrile is COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCc1ccccc1C#N.

What is the InChIKey of 2-[[2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzonitrile?

The InChIKey is WVWAZIHVNQLQCF-QRVIBDJDSA-N. The full InChI is InChI=1S/C25H17N3O3S/c1-30-22-12-16(10-11-21(22)31-15-18-7-3-2-6-17(18)14-26)13-23-24(29)28-20-9-5-4-8-19(20)27-25(28)32-23/h2-13H,15H2,1H3/b23-13-.

What are the key properties of 2-[[2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzonitrile?

2-[[2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzonitrile has a molecular weight of 439.50 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 1281273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).