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

C27H22N2O8S — CID 19364131

IUPAC5-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one
SMILESCOc1cc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C27H22N2O8S/c1-32-22-9-14(10-23(33-2)25(22)34-3)8-17-24(15-4-6-18-19(11-15)29-38-28-18)26(30)37-27(17,31)16-5-7-20-21(12-16)36-13-35-20/h4-7,9-12,31H,8,13H2,1-3H3
InChIKeySEYLEZAXQZISAK-UHFFFAOYSA-N
MW534.55 g/mol
LogP3.84
Rot. Bonds7

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

5-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one (PubChem CID 19364131) has the molecular formula C27H22N2O8S and a molecular weight of 534.55 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one
PubChem CID19364131
Molecular FormulaC27H22N2O8S
Molecular Weight534.55 g/mol
Exact Mass534.11
IUPAC Name5-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one
SMILESCOc1cc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C27H22N2O8S/c1-32-22-9-14(10-23(33-2)25(22)34-3)8-17-24(15-4-6-18-19(11-15)29-38-28-18)26(30)37-27(17,31)16-5-7-20-21(12-16)36-13-35-20/h4-7,9-12,31H,8,13H2,1-3H3
InChIKeySEYLEZAXQZISAK-UHFFFAOYSA-N
XLogP3.84
TPSA118.46 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.55
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethoxyphenyl)-5-hydroxyfuran-2-one
CID 19363821
3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethylphenyl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one
CID 54164494
5-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[[3-methoxy-4,5-di(propan-2-yloxy)phenyl]methyl]furan-2-one;3-methoxy-4,5-di(propan-2-yloxy)benzaldehyde
CID 157412700
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
3-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)-5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxyfuran-2-one
CID 70204053
3-(1,3-benzodioxol-5-yl)-5-(2,1,3-benzothiadiazol-5-yl)-4-[(4-chlorophenyl)methyl]-5-hydroxyfuran-2-one
CID 19364084
3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one
CID 19364071
3-(2,1,3-benzothiadiazol-5-yl)-4-[[4-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(3,4,5-trimethoxyphenyl)furan-2-one
CID 19364302
3-(2,1,3-benzothiadiazol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[4-(dimethylamino)phenyl]methyl]-5-hydroxyfuran-2-one
CID 19364159
3-(2,1,3-benzothiadiazol-5-yl)-4-[(3,4-dimethoxyphenyl)methyl]-5-(3,4-dimethylphenyl)-5-hydroxyfuran-2-one
CID 19364371
3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(6-methoxy-3-pyridinyl)methyl]-5-(3,4,5-trimethoxyphenyl)furan-2-one
CID 70064061
2-[2-[[4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-5-oxofuran-3-yl]methyl]-5-methoxyphenoxy]acetic acid
CID 70204273

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one (CID 19364131) is 5-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one is COc1cc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2ccc3c(c2)OCO3)cc(OC)c1OC.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one?
The InChIKey is SEYLEZAXQZISAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O8S/c1-32-22-9-14(10-23(33-2)25(22)34-3)8-17-24(15-4-6-18-19(11-15)29-38-28-18)26(30)37-27(17,31)16-5-7-20-21(12-16)36-13-35-20/h4-7,9-12,31H,8,13H2,1-3H3.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one?
5-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one has a molecular weight of 534.55 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one is sourced from PubChem (CID 19364131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).