4-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethoxyphenyl)-5-hydroxyfuran-2-one

C26H20N2O7S — CID 19363821

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethoxyphenyl)-5-hydroxyfuran-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C26H20N2O7S/c1-31-20-8-5-16(12-22(20)32-2)26(30)17(9-14-3-7-21-23(10-14)34-13-33-21)24(25(29)35-26)15-4-6-18-19(11-15)28-36-27-18/h3-8,10-12,30H,9,13H2,1-2H3
InChIKeyMVVLDODSABVHLM-UHFFFAOYSA-N
MW504.52 g/mol
LogP3.84
Rot. Bonds6

About 4-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethoxyphenyl)-5-hydroxyfuran-2-one

4-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethoxyphenyl)-5-hydroxyfuran-2-one (PubChem CID 19363821) has the molecular formula C26H20N2O7S and a molecular weight of 504.52 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethoxyphenyl)-5-hydroxyfuran-2-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethoxyphenyl)-5-hydroxyfuran-2-one
PubChem CID19363821
Molecular FormulaC26H20N2O7S
Molecular Weight504.52 g/mol
Exact Mass504.10
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethoxyphenyl)-5-hydroxyfuran-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C26H20N2O7S/c1-31-20-8-5-16(12-22(20)32-2)26(30)17(9-14-3-7-21-23(10-14)34-13-33-21)24(25(29)35-26)15-4-6-18-19(11-15)28-36-27-18/h3-8,10-12,30H,9,13H2,1-2H3
InChIKeyMVVLDODSABVHLM-UHFFFAOYSA-N
XLogP3.84
TPSA109.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.52
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethoxyphenyl)-5-hydroxyfuran-2-one?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethoxyphenyl)-5-hydroxyfuran-2-one (CID 19363821) is 4-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethoxyphenyl)-5-hydroxyfuran-2-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethoxyphenyl)-5-hydroxyfuran-2-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethoxyphenyl)-5-hydroxyfuran-2-one is COc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethoxyphenyl)-5-hydroxyfuran-2-one?
The InChIKey is MVVLDODSABVHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O7S/c1-31-20-8-5-16(12-22(20)32-2)26(30)17(9-14-3-7-21-23(10-14)34-13-33-21)24(25(29)35-26)15-4-6-18-19(11-15)28-36-27-18/h3-8,10-12,30H,9,13H2,1-2H3.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethoxyphenyl)-5-hydroxyfuran-2-one?
4-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethoxyphenyl)-5-hydroxyfuran-2-one has a molecular weight of 504.52 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethoxyphenyl)-5-hydroxyfuran-2-one is sourced from PubChem (CID 19363821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).