3-(2,1,3-benzothiadiazol-5-yl)-4-[(3,4-dimethoxyphenyl)methyl]-5-(3,4-dimethylphenyl)-5-hydroxyfuran-2-one

C27H24N2O5S — CID 19364371

IUPAC3-(2,1,3-benzothiadiazol-5-yl)-4-[(3,4-dimethoxyphenyl)methyl]-5-(3,4-dimethylphenyl)-5-hydroxyfuran-2-one
SMILESCOc1ccc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2ccc(C)c(C)c2)cc1OC
InChIInChI=1S/C27H24N2O5S/c1-15-5-8-19(11-16(15)2)27(31)20(12-17-6-10-23(32-3)24(13-17)33-4)25(26(30)34-27)18-7-9-21-22(14-18)29-35-28-21/h5-11,13-14,31H,12H2,1-4H3
InChIKeyFTUKXJMIXGGVBU-UHFFFAOYSA-N
MW488.57 g/mol
LogP4.72
Rot. Bonds6

About 3-(2,1,3-benzothiadiazol-5-yl)-4-[(3,4-dimethoxyphenyl)methyl]-5-(3,4-dimethylphenyl)-5-hydroxyfuran-2-one

3-(2,1,3-benzothiadiazol-5-yl)-4-[(3,4-dimethoxyphenyl)methyl]-5-(3,4-dimethylphenyl)-5-hydroxyfuran-2-one (PubChem CID 19364371) has the molecular formula C27H24N2O5S and a molecular weight of 488.57 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-yl)-4-[(3,4-dimethoxyphenyl)methyl]-5-(3,4-dimethylphenyl)-5-hydroxyfuran-2-one.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-5-yl)-4-[(3,4-dimethoxyphenyl)methyl]-5-(3,4-dimethylphenyl)-5-hydroxyfuran-2-one
PubChem CID19364371
Molecular FormulaC27H24N2O5S
Molecular Weight488.57 g/mol
Exact Mass488.14
IUPAC Name3-(2,1,3-benzothiadiazol-5-yl)-4-[(3,4-dimethoxyphenyl)methyl]-5-(3,4-dimethylphenyl)-5-hydroxyfuran-2-one
SMILESCOc1ccc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2ccc(C)c(C)c2)cc1OC
InChIInChI=1S/C27H24N2O5S/c1-15-5-8-19(11-16(15)2)27(31)20(12-17-6-10-23(32-3)24(13-17)33-4)25(26(30)34-27)18-7-9-21-22(14-18)29-35-28-21/h5-11,13-14,31H,12H2,1-4H3
InChIKeyFTUKXJMIXGGVBU-UHFFFAOYSA-N
XLogP4.72
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-4-[(3,4-dimethoxyphenyl)methyl]-5-(3,4-dimethylphenyl)-5-hydroxyfuran-2-one?
The IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-4-[(3,4-dimethoxyphenyl)methyl]-5-(3,4-dimethylphenyl)-5-hydroxyfuran-2-one (CID 19364371) is 3-(2,1,3-benzothiadiazol-5-yl)-4-[(3,4-dimethoxyphenyl)methyl]-5-(3,4-dimethylphenyl)-5-hydroxyfuran-2-one.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-5-yl)-4-[(3,4-dimethoxyphenyl)methyl]-5-(3,4-dimethylphenyl)-5-hydroxyfuran-2-one?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-5-yl)-4-[(3,4-dimethoxyphenyl)methyl]-5-(3,4-dimethylphenyl)-5-hydroxyfuran-2-one is COc1ccc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2ccc(C)c(C)c2)cc1OC.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-5-yl)-4-[(3,4-dimethoxyphenyl)methyl]-5-(3,4-dimethylphenyl)-5-hydroxyfuran-2-one?
The InChIKey is FTUKXJMIXGGVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5S/c1-15-5-8-19(11-16(15)2)27(31)20(12-17-6-10-23(32-3)24(13-17)33-4)25(26(30)34-27)18-7-9-21-22(14-18)29-35-28-21/h5-11,13-14,31H,12H2,1-4H3.
What are the key properties of 3-(2,1,3-benzothiadiazol-5-yl)-4-[(3,4-dimethoxyphenyl)methyl]-5-(3,4-dimethylphenyl)-5-hydroxyfuran-2-one?
3-(2,1,3-benzothiadiazol-5-yl)-4-[(3,4-dimethoxyphenyl)methyl]-5-(3,4-dimethylphenyl)-5-hydroxyfuran-2-one has a molecular weight of 488.57 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzothiadiazol-5-yl)-4-[(3,4-dimethoxyphenyl)methyl]-5-(3,4-dimethylphenyl)-5-hydroxyfuran-2-one is sourced from PubChem (CID 19364371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).