4-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-methylthiophen-2-yl)furan-2-one

C23H16N2O5S2 — CID 70203944

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-methylthiophen-2-yl)furan-2-one
SMILESCc1csc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C23H16N2O5S2/c1-12-6-20(31-10-12)23(27)15(7-13-2-5-18-19(8-13)29-11-28-18)21(22(26)30-23)14-3-4-16-17(9-14)25-32-24-16/h2-6,8-10,27H,7,11H2,1H3
InChIKeyGANQRJKJXNURMR-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.19
Rot. Bonds4

About 4-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-methylthiophen-2-yl)furan-2-one

4-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-methylthiophen-2-yl)furan-2-one (PubChem CID 70203944) has the molecular formula C23H16N2O5S2 and a molecular weight of 464.52 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-methylthiophen-2-yl)furan-2-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-methylthiophen-2-yl)furan-2-one
PubChem CID70203944
Molecular FormulaC23H16N2O5S2
Molecular Weight464.52 g/mol
Exact Mass464.05
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-methylthiophen-2-yl)furan-2-one
SMILESCc1csc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C23H16N2O5S2/c1-12-6-20(31-10-12)23(27)15(7-13-2-5-18-19(8-13)29-11-28-18)21(22(26)30-23)14-3-4-16-17(9-14)25-32-24-16/h2-6,8-10,27H,7,11H2,1H3
InChIKeyGANQRJKJXNURMR-UHFFFAOYSA-N
XLogP4.19
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-hydroxy-5-(4-methylthiophen-2-yl)furan-2-one?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-methylthiophen-2-yl)furan-2-one (CID 70203944) is 4-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-methylthiophen-2-yl)furan-2-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-methylthiophen-2-yl)furan-2-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-methylthiophen-2-yl)furan-2-one is Cc1csc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-methylthiophen-2-yl)furan-2-one?
The InChIKey is GANQRJKJXNURMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O5S2/c1-12-6-20(31-10-12)23(27)15(7-13-2-5-18-19(8-13)29-11-28-18)21(22(26)30-23)14-3-4-16-17(9-14)25-32-24-16/h2-6,8-10,27H,7,11H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-methylthiophen-2-yl)furan-2-one?
4-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-methylthiophen-2-yl)furan-2-one has a molecular weight of 464.52 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 9 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-hydroxy-5-(4-methylthiophen-2-yl)furan-2-one is sourced from PubChem (CID 70203944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).