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

C28H26N2O6S — CID 54164494

IUPAC3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethylphenyl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one
SMILESCOc1cc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2ccc(C)c(C)c2)cc(OC)c1OC
InChIInChI=1S/C28H26N2O6S/c1-15-6-8-19(10-16(15)2)28(32)20(11-17-12-23(33-3)26(35-5)24(13-17)34-4)25(27(31)36-28)18-7-9-21-22(14-18)30-37-29-21/h6-10,12-14,32H,11H2,1-5H3
InChIKeyOQRXKAVSQBQZNE-UHFFFAOYSA-N
MW518.59 g/mol
LogP4.73
Rot. Bonds7

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

3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethylphenyl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one (PubChem CID 54164494) has the molecular formula C28H26N2O6S and a molecular weight of 518.59 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethylphenyl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethylphenyl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one
PubChem CID54164494
Molecular FormulaC28H26N2O6S
Molecular Weight518.59 g/mol
Exact Mass518.15
IUPAC Name3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethylphenyl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one
SMILESCOc1cc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2ccc(C)c(C)c2)cc(OC)c1OC
InChIInChI=1S/C28H26N2O6S/c1-15-6-8-19(10-16(15)2)28(32)20(11-17-12-23(33-3)26(35-5)24(13-17)34-4)25(27(31)36-28)18-7-9-21-22(14-18)30-37-29-21/h6-10,12-14,32H,11H2,1-5H3
InChIKeyOQRXKAVSQBQZNE-UHFFFAOYSA-N
XLogP4.73
TPSA100.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethylphenyl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one?
The IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethylphenyl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one (CID 54164494) is 3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethylphenyl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethylphenyl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethylphenyl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one is COc1cc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2ccc(C)c(C)c2)cc(OC)c1OC.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethylphenyl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one?
The InChIKey is OQRXKAVSQBQZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6S/c1-15-6-8-19(10-16(15)2)28(32)20(11-17-12-23(33-3)26(35-5)24(13-17)34-4)25(27(31)36-28)18-7-9-21-22(14-18)30-37-29-21/h6-10,12-14,32H,11H2,1-5H3.
What are the key properties of 3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethylphenyl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one?
3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethylphenyl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one has a molecular weight of 518.59 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethylphenyl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one is sourced from PubChem (CID 54164494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).