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

C24H15ClN2O5S — CID 19364084

IUPAC3-(1,3-benzodioxol-5-yl)-5-(2,1,3-benzothiadiazol-5-yl)-4-[(4-chlorophenyl)methyl]-5-hydroxyfuran-2-one
SMILESO=C1OC(O)(c2ccc3nsnc3c2)C(Cc2ccc(Cl)cc2)=C1c1ccc2c(c1)OCO2
InChIInChI=1S/C24H15ClN2O5S/c25-16-5-1-13(2-6-16)9-17-22(14-3-8-20-21(10-14)31-12-30-20)23(28)32-24(17,29)15-4-7-18-19(11-15)27-33-26-18/h1-8,10-11,29H,9,12H2
InChIKeyVYWGFSYUYHFMKU-UHFFFAOYSA-N
MW478.91 g/mol
LogP4.47
Rot. Bonds4

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

3-(1,3-benzodioxol-5-yl)-5-(2,1,3-benzothiadiazol-5-yl)-4-[(4-chlorophenyl)methyl]-5-hydroxyfuran-2-one (PubChem CID 19364084) has the molecular formula C24H15ClN2O5S and a molecular weight of 478.91 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-(2,1,3-benzothiadiazol-5-yl)-4-[(4-chlorophenyl)methyl]-5-hydroxyfuran-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-(2,1,3-benzothiadiazol-5-yl)-4-[(4-chlorophenyl)methyl]-5-hydroxyfuran-2-one
PubChem CID19364084
Molecular FormulaC24H15ClN2O5S
Molecular Weight478.91 g/mol
Exact Mass478.04
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-(2,1,3-benzothiadiazol-5-yl)-4-[(4-chlorophenyl)methyl]-5-hydroxyfuran-2-one
SMILESO=C1OC(O)(c2ccc3nsnc3c2)C(Cc2ccc(Cl)cc2)=C1c1ccc2c(c1)OCO2
InChIInChI=1S/C24H15ClN2O5S/c25-16-5-1-13(2-6-16)9-17-22(14-3-8-20-21(10-14)31-12-30-20)23(28)32-24(17,29)15-4-7-18-19(11-15)27-33-26-18/h1-8,10-11,29H,9,12H2
InChIKeyVYWGFSYUYHFMKU-UHFFFAOYSA-N
XLogP4.47
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.91
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-(2,1,3-benzothiadiazol-5-yl)-4-[(4-chlorophenyl)methyl]-5-hydroxyfuran-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-(2,1,3-benzothiadiazol-5-yl)-4-[(4-chlorophenyl)methyl]-5-hydroxyfuran-2-one (CID 19364084) is 3-(1,3-benzodioxol-5-yl)-5-(2,1,3-benzothiadiazol-5-yl)-4-[(4-chlorophenyl)methyl]-5-hydroxyfuran-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-(2,1,3-benzothiadiazol-5-yl)-4-[(4-chlorophenyl)methyl]-5-hydroxyfuran-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-(2,1,3-benzothiadiazol-5-yl)-4-[(4-chlorophenyl)methyl]-5-hydroxyfuran-2-one is O=C1OC(O)(c2ccc3nsnc3c2)C(Cc2ccc(Cl)cc2)=C1c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-(2,1,3-benzothiadiazol-5-yl)-4-[(4-chlorophenyl)methyl]-5-hydroxyfuran-2-one?
The InChIKey is VYWGFSYUYHFMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClN2O5S/c25-16-5-1-13(2-6-16)9-17-22(14-3-8-20-21(10-14)31-12-30-20)23(28)32-24(17,29)15-4-7-18-19(11-15)27-33-26-18/h1-8,10-11,29H,9,12H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-(2,1,3-benzothiadiazol-5-yl)-4-[(4-chlorophenyl)methyl]-5-hydroxyfuran-2-one?
3-(1,3-benzodioxol-5-yl)-5-(2,1,3-benzothiadiazol-5-yl)-4-[(4-chlorophenyl)methyl]-5-hydroxyfuran-2-one has a molecular weight of 478.91 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-(2,1,3-benzothiadiazol-5-yl)-4-[(4-chlorophenyl)methyl]-5-hydroxyfuran-2-one is sourced from PubChem (CID 19364084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).