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

C36H34N2O10S — CID 158739109

IUPAC3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]-5-hydroxyfuran-2-one;3,4-dimethoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1OC.COc1ccc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C27H24N2O7S.C9H10O3/c1-32-21-9-5-15(12-23(21)34-3)11-18-25(16-6-8-19-20(13-16)29-37-28-19)26(30)36-27(18,31)17-7-10-22(33-2)24(14-17)35-4;1-11-8-4-3-7(6-10)5-9(8)12-2/h5-10,12-14,31H,11H2,1-4H3;3-6H,1-2H3
InChIKeyIMBDSQHXVSHOCY-UHFFFAOYSA-N
MW686.74 g/mol
LogP5.64
Rot. Bonds11

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

3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]-5-hydroxyfuran-2-one;3,4-dimethoxybenzaldehyde (PubChem CID 158739109) has the molecular formula C36H34N2O10S and a molecular weight of 686.74 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]-5-hydroxyfuran-2-one;3,4-dimethoxybenzaldehyde.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]-5-hydroxyfuran-2-one;3,4-dimethoxybenzaldehyde
PubChem CID158739109
Molecular FormulaC36H34N2O10S
Molecular Weight686.74 g/mol
Exact Mass686.19
IUPAC Name3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]-5-hydroxyfuran-2-one;3,4-dimethoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1OC.COc1ccc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C27H24N2O7S.C9H10O3/c1-32-21-9-5-15(12-23(21)34-3)11-18-25(16-6-8-19-20(13-16)29-37-28-19)26(30)36-27(18,31)17-7-10-22(33-2)24(14-17)35-4;1-11-8-4-3-7(6-10)5-9(8)12-2/h5-10,12-14,31H,11H2,1-4H3;3-6H,1-2H3
InChIKeyIMBDSQHXVSHOCY-UHFFFAOYSA-N
XLogP5.64
TPSA144.76 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.74
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]-5-hydroxyfuran-2-one;3,4-dimethoxybenzaldehyde?
The IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]-5-hydroxyfuran-2-one;3,4-dimethoxybenzaldehyde (CID 158739109) is 3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]-5-hydroxyfuran-2-one;3,4-dimethoxybenzaldehyde.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]-5-hydroxyfuran-2-one;3,4-dimethoxybenzaldehyde?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]-5-hydroxyfuran-2-one;3,4-dimethoxybenzaldehyde is COc1ccc(C=O)cc1OC.COc1ccc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]-5-hydroxyfuran-2-one;3,4-dimethoxybenzaldehyde?
The InChIKey is IMBDSQHXVSHOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O7S.C9H10O3/c1-32-21-9-5-15(12-23(21)34-3)11-18-25(16-6-8-19-20(13-16)29-37-28-19)26(30)36-27(18,31)17-7-10-22(33-2)24(14-17)35-4;1-11-8-4-3-7(6-10)5-9(8)12-2/h5-10,12-14,31H,11H2,1-4H3;3-6H,1-2H3.
What are the key properties of 3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]-5-hydroxyfuran-2-one;3,4-dimethoxybenzaldehyde?
3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]-5-hydroxyfuran-2-one;3,4-dimethoxybenzaldehyde has a molecular weight of 686.74 g/mol, XLogP of 5.64, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]-5-hydroxyfuran-2-one;3,4-dimethoxybenzaldehyde is sourced from PubChem (CID 158739109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).