3-(1,3-benzodioxol-5-yl)-5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(4-methoxy-3-methylphenyl)methyl]furan-2-one

C26H20N2O6S — CID 19364146

IUPAC3-(1,3-benzodioxol-5-yl)-5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(4-methoxy-3-methylphenyl)methyl]furan-2-one
SMILESCOc1ccc(CC2=C(c3ccc4c(c3)OCO4)C(=O)OC2(O)c2ccc3nsnc3c2)cc1C
InChIInChI=1S/C26H20N2O6S/c1-14-9-15(3-7-21(14)31-2)10-18-24(16-4-8-22-23(11-16)33-13-32-22)25(29)34-26(18,30)17-5-6-19-20(12-17)28-35-27-19/h3-9,11-12,30H,10,13H2,1-2H3
InChIKeyGTMZQDBBJUJDAU-UHFFFAOYSA-N
MW488.52 g/mol
LogP4.14
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(4-methoxy-3-methylphenyl)methyl]furan-2-one

3-(1,3-benzodioxol-5-yl)-5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(4-methoxy-3-methylphenyl)methyl]furan-2-one (PubChem CID 19364146) has the molecular formula C26H20N2O6S and a molecular weight of 488.52 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(4-methoxy-3-methylphenyl)methyl]furan-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(4-methoxy-3-methylphenyl)methyl]furan-2-one
PubChem CID19364146
Molecular FormulaC26H20N2O6S
Molecular Weight488.52 g/mol
Exact Mass488.10
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(4-methoxy-3-methylphenyl)methyl]furan-2-one
SMILESCOc1ccc(CC2=C(c3ccc4c(c3)OCO4)C(=O)OC2(O)c2ccc3nsnc3c2)cc1C
InChIInChI=1S/C26H20N2O6S/c1-14-9-15(3-7-21(14)31-2)10-18-24(16-4-8-22-23(11-16)33-13-32-22)25(29)34-26(18,30)17-5-6-19-20(12-17)28-35-27-19/h3-9,11-12,30H,10,13H2,1-2H3
InChIKeyGTMZQDBBJUJDAU-UHFFFAOYSA-N
XLogP4.14
TPSA100.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(4-methoxy-3-methylphenyl)methyl]furan-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(4-methoxy-3-methylphenyl)methyl]furan-2-one (CID 19364146) is 3-(1,3-benzodioxol-5-yl)-5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(4-methoxy-3-methylphenyl)methyl]furan-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(4-methoxy-3-methylphenyl)methyl]furan-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(4-methoxy-3-methylphenyl)methyl]furan-2-one is COc1ccc(CC2=C(c3ccc4c(c3)OCO4)C(=O)OC2(O)c2ccc3nsnc3c2)cc1C.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(4-methoxy-3-methylphenyl)methyl]furan-2-one?
The InChIKey is GTMZQDBBJUJDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O6S/c1-14-9-15(3-7-21(14)31-2)10-18-24(16-4-8-22-23(11-16)33-13-32-22)25(29)34-26(18,30)17-5-6-19-20(12-17)28-35-27-19/h3-9,11-12,30H,10,13H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(4-methoxy-3-methylphenyl)methyl]furan-2-one?
3-(1,3-benzodioxol-5-yl)-5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(4-methoxy-3-methylphenyl)methyl]furan-2-one has a molecular weight of 488.52 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(4-methoxy-3-methylphenyl)methyl]furan-2-one is sourced from PubChem (CID 19364146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).