5-hydroxy-5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C20H19N3O5S — CID 118753052

IUPAC5-hydroxy-5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc2nc(COc3ccc(CC4(O)SC(=O)NC4=O)cc3)n(C)c2c1
InChIInChI=1S/C20H19N3O5S/c1-23-16-9-14(27-2)7-8-15(16)21-17(23)11-28-13-5-3-12(4-6-13)10-20(26)18(24)22-19(25)29-20/h3-9,26H,10-11H2,1-2H3,(H,22,24,25)
InChIKeyXNQOLTRRIYKGSB-UHFFFAOYSA-N
MW413.46 g/mol
LogP2.38
Rot. Bonds6

About 5-hydroxy-5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-hydroxy-5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 118753052) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is 5-hydroxy-5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-hydroxy-5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID118753052
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name5-hydroxy-5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc2nc(COc3ccc(CC4(O)SC(=O)NC4=O)cc3)n(C)c2c1
InChIInChI=1S/C20H19N3O5S/c1-23-16-9-14(27-2)7-8-15(16)21-17(23)11-28-13-5-3-12(4-6-13)10-20(26)18(24)22-19(25)29-20/h3-9,26H,10-11H2,1-2H3,(H,22,24,25)
InChIKeyXNQOLTRRIYKGSB-UHFFFAOYSA-N
XLogP2.38
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-hydroxy-5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 118753052) is 5-hydroxy-5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-hydroxy-5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-hydroxy-5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is COc1ccc2nc(COc3ccc(CC4(O)SC(=O)NC4=O)cc3)n(C)c2c1.
What is the InChIKey of 5-hydroxy-5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is XNQOLTRRIYKGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-23-16-9-14(27-2)7-8-15(16)21-17(23)11-28-13-5-3-12(4-6-13)10-20(26)18(24)22-19(25)29-20/h3-9,26H,10-11H2,1-2H3,(H,22,24,25).
What are the key properties of 5-hydroxy-5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-hydroxy-5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 413.46 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 118753052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).