4-hydroxy-3-[[3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-2-sulfanylidenebenzimidazol-1-yl]methyl]-6-methylpyran-2-one

C21H18N2O6S — CID 54703041

IUPAC4-hydroxy-3-[[3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-2-sulfanylidenebenzimidazol-1-yl]methyl]-6-methylpyran-2-one
SMILESCc1cc(O)c(Cn2c(=S)n(Cc3c(O)cc(C)oc3=O)c3ccccc32)c(=O)o1
InChIInChI=1S/C21H18N2O6S/c1-11-7-17(24)13(19(26)28-11)9-22-15-5-3-4-6-16(15)23(21(22)30)10-14-18(25)8-12(2)29-20(14)27/h3-8,24-25H,9-10H2,1-2H3
InChIKeyMFHRCTHARDAARV-UHFFFAOYSA-N
MW426.45 g/mol
LogP3.20
Rot. Bonds4

About 4-hydroxy-3-[[3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-2-sulfanylidenebenzimidazol-1-yl]methyl]-6-methylpyran-2-one

4-hydroxy-3-[[3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-2-sulfanylidenebenzimidazol-1-yl]methyl]-6-methylpyran-2-one (PubChem CID 54703041) has the molecular formula C21H18N2O6S and a molecular weight of 426.45 g/mol. Its IUPAC name is 4-hydroxy-3-[[3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-2-sulfanylidenebenzimidazol-1-yl]methyl]-6-methylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[[3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-2-sulfanylidenebenzimidazol-1-yl]methyl]-6-methylpyran-2-one
PubChem CID54703041
Molecular FormulaC21H18N2O6S
Molecular Weight426.45 g/mol
Exact Mass426.09
IUPAC Name4-hydroxy-3-[[3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-2-sulfanylidenebenzimidazol-1-yl]methyl]-6-methylpyran-2-one
SMILESCc1cc(O)c(Cn2c(=S)n(Cc3c(O)cc(C)oc3=O)c3ccccc32)c(=O)o1
InChIInChI=1S/C21H18N2O6S/c1-11-7-17(24)13(19(26)28-11)9-22-15-5-3-4-6-16(15)23(21(22)30)10-14-18(25)8-12(2)29-20(14)27/h3-8,24-25H,9-10H2,1-2H3
InChIKeyMFHRCTHARDAARV-UHFFFAOYSA-N
XLogP3.20
TPSA110.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[[3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-2-sulfanylidenebenzimidazol-1-yl]methyl]-6-methylpyran-2-one?
The IUPAC name of 4-hydroxy-3-[[3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-2-sulfanylidenebenzimidazol-1-yl]methyl]-6-methylpyran-2-one (CID 54703041) is 4-hydroxy-3-[[3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-2-sulfanylidenebenzimidazol-1-yl]methyl]-6-methylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3-[[3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-2-sulfanylidenebenzimidazol-1-yl]methyl]-6-methylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-[[3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-2-sulfanylidenebenzimidazol-1-yl]methyl]-6-methylpyran-2-one is Cc1cc(O)c(Cn2c(=S)n(Cc3c(O)cc(C)oc3=O)c3ccccc32)c(=O)o1.
What is the InChIKey of 4-hydroxy-3-[[3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-2-sulfanylidenebenzimidazol-1-yl]methyl]-6-methylpyran-2-one?
The InChIKey is MFHRCTHARDAARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6S/c1-11-7-17(24)13(19(26)28-11)9-22-15-5-3-4-6-16(15)23(21(22)30)10-14-18(25)8-12(2)29-20(14)27/h3-8,24-25H,9-10H2,1-2H3.
What are the key properties of 4-hydroxy-3-[[3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-2-sulfanylidenebenzimidazol-1-yl]methyl]-6-methylpyran-2-one?
4-hydroxy-3-[[3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-2-sulfanylidenebenzimidazol-1-yl]methyl]-6-methylpyran-2-one has a molecular weight of 426.45 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[[3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-2-sulfanylidenebenzimidazol-1-yl]methyl]-6-methylpyran-2-one is sourced from PubChem (CID 54703041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).