[2,6-dimethoxy-4-[(Z)-(5-methyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate

C21H18N2O5S — CID 5291923

About [2,6-dimethoxy-4-[(Z)-(5-methyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate

[2,6-dimethoxy-4-[(Z)-(5-methyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate (PubChem CID 5291923) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is [2,6-dimethoxy-4-[(Z)-(5-methyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate.

Molecular Properties

• Compound Name: [2,6-dimethoxy-4-[(Z)-(5-methyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate
• PubChem CID: 5291923
• Molecular Formula: C21H18N2O5S
• Molecular Weight: 410.45 g/mol
• Exact Mass: 410.09
• IUPAC Name: [2,6-dimethoxy-4-[(Z)-(5-methyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate
• SMILES: COc1cc(/C=c2\sc3nc4c(C)cccc4n3c2=O)cc(OC)c1OC(C)=O
• InChI: InChI=1S/C21H18N2O5S/c1-11-6-5-7-14-18(11)22-21-23(14)20(25)17(29-21)10-13-8-15(26-3)19(28-12(2)24)16(9-13)27-4/h5-10H,1-4H3/b17-10-
• InChIKey: DOEHSODCOBYBAV-YVLHZVERSA-N
• XLogP: 2.71
• TPSA: 79.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.45
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethoxy-4-[(Z)-(5-methyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate?

The IUPAC name of [2,6-dimethoxy-4-[(Z)-(5-methyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate (CID 5291923) is [2,6-dimethoxy-4-[(Z)-(5-methyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate.

What is the SMILES notation for [2,6-dimethoxy-4-[(Z)-(5-methyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate?

The canonical SMILES for [2,6-dimethoxy-4-[(Z)-(5-methyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate is COc1cc(/C=c2\sc3nc4c(C)cccc4n3c2=O)cc(OC)c1OC(C)=O.

What is the InChIKey of [2,6-dimethoxy-4-[(Z)-(5-methyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate?

The InChIKey is DOEHSODCOBYBAV-YVLHZVERSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-11-6-5-7-14-18(11)22-21-23(14)20(25)17(29-21)10-13-8-15(26-3)19(28-12(2)24)16(9-13)27-4/h5-10H,1-4H3/b17-10-.

What are the key properties of [2,6-dimethoxy-4-[(Z)-(5-methyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate?

[2,6-dimethoxy-4-[(Z)-(5-methyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate has a molecular weight of 410.45 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-dimethoxy-4-[(Z)-(5-methyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate is sourced from PubChem (CID 5291923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).