[4-[(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2,6-dimethoxyphenyl] acetate

C22H20N2O5S — CID 1239096

IUPAC[4-[(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2,6-dimethoxyphenyl] acetate
SMILESCOc1cc(C=c2sc3nc4cc(C)c(C)cc4n3c2=O)cc(OC)c1OC(C)=O
InChIInChI=1S/C22H20N2O5S/c1-11-6-15-16(7-12(11)2)24-21(26)19(30-22(24)23-15)10-14-8-17(27-4)20(29-13(3)25)18(9-14)28-5/h6-10H,1-5H3
InChIKeyLTXMWPWTUUCOET-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.02
Rot. Bonds4

About [4-[(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2,6-dimethoxyphenyl] acetate

[4-[(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2,6-dimethoxyphenyl] acetate (PubChem CID 1239096) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is [4-[(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2,6-dimethoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2,6-dimethoxyphenyl] acetate
PubChem CID1239096
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name[4-[(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2,6-dimethoxyphenyl] acetate
SMILESCOc1cc(C=c2sc3nc4cc(C)c(C)cc4n3c2=O)cc(OC)c1OC(C)=O
InChIInChI=1S/C22H20N2O5S/c1-11-6-15-16(7-12(11)2)24-21(26)19(30-22(24)23-15)10-14-8-17(27-4)20(29-13(3)25)18(9-14)28-5/h6-10H,1-5H3
InChIKeyLTXMWPWTUUCOET-UHFFFAOYSA-N
XLogP3.02
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2,6-dimethoxyphenyl] acetate?
The IUPAC name of [4-[(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2,6-dimethoxyphenyl] acetate (CID 1239096) is [4-[(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2,6-dimethoxyphenyl] acetate.
What is the SMILES notation for [4-[(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2,6-dimethoxyphenyl] acetate?
The canonical SMILES for [4-[(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2,6-dimethoxyphenyl] acetate is COc1cc(C=c2sc3nc4cc(C)c(C)cc4n3c2=O)cc(OC)c1OC(C)=O.
What is the InChIKey of [4-[(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2,6-dimethoxyphenyl] acetate?
The InChIKey is LTXMWPWTUUCOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-11-6-15-16(7-12(11)2)24-21(26)19(30-22(24)23-15)10-14-8-17(27-4)20(29-13(3)25)18(9-14)28-5/h6-10H,1-5H3.
What are the key properties of [4-[(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2,6-dimethoxyphenyl] acetate?
[4-[(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2,6-dimethoxyphenyl] acetate has a molecular weight of 424.48 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2,6-dimethoxyphenyl] acetate is sourced from PubChem (CID 1239096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).