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

C25H16N2O7S — CID 70204053

IUPAC3-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)-5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxyfuran-2-one
SMILESO=C1OC(O)(c2ccc3nsnc3c2)C(Cc2ccc3c(c2)OCO3)=C1c1ccc2c(c1)OCO2
InChIInChI=1S/C25H16N2O7S/c28-24-23(14-2-6-20-22(9-14)33-12-31-20)16(7-13-1-5-19-21(8-13)32-11-30-19)25(29,34-24)15-3-4-17-18(10-15)27-35-26-17/h1-6,8-10,29H,7,11-12H2
InChIKeyPZRSXQFQXDQOPK-UHFFFAOYSA-N
MW488.48 g/mol
LogP3.55
Rot. Bonds4

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

3-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)-5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxyfuran-2-one (PubChem CID 70204053) has the molecular formula C25H16N2O7S and a molecular weight of 488.48 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)-5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxyfuran-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)-5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxyfuran-2-one
PubChem CID70204053
Molecular FormulaC25H16N2O7S
Molecular Weight488.48 g/mol
Exact Mass488.07
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)-5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxyfuran-2-one
SMILESO=C1OC(O)(c2ccc3nsnc3c2)C(Cc2ccc3c(c2)OCO3)=C1c1ccc2c(c1)OCO2
InChIInChI=1S/C25H16N2O7S/c28-24-23(14-2-6-20-22(9-14)33-12-31-20)16(7-13-1-5-19-21(8-13)32-11-30-19)25(29,34-24)15-3-4-17-18(10-15)27-35-26-17/h1-6,8-10,29H,7,11-12H2
InChIKeyPZRSXQFQXDQOPK-UHFFFAOYSA-N
XLogP3.55
TPSA109.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.48
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

3-(1,3-benzodioxol-5-yl)-5-(2,1,3-benzothiadiazol-5-yl)-4-[(4-chlorophenyl)methyl]-5-hydroxyfuran-2-one
CID 19364084
3-(1,3-benzodioxol-5-yl)-5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(4-methoxy-3-methylphenyl)methyl]furan-2-one
CID 19364146
4-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-(3,4-dimethoxyphenyl)-5-hydroxyfuran-2-one
CID 19363821
5-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one
CID 19364131
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
3-(2,1,3-benzothiadiazol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[4-(dimethylamino)phenyl]methyl]-5-hydroxyfuran-2-one
CID 19364159
3-(2,1,3-benzothiadiazol-5-yl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-[[4-(trifluoromethyl)phenyl]methyl]furan-2-one
CID 19364269
2-[2-[[4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-5-oxofuran-3-yl]methyl]-5-methoxyphenoxy]acetic acid
CID 70204273
3-(2,1,3-benzothiadiazol-5-yl)-4-(1,2,3-benzothiadiazol-6-ylmethyl)-5-(2,3-dihydro-1-benzofuran-5-yl)-5-hydroxyfuran-2-one
CID 70062727
5-(1,3-benzodioxol-5-yl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[[3-methoxy-4,5-di(propan-2-yloxy)phenyl]methyl]furan-2-one;3-methoxy-4,5-di(propan-2-yloxy)benzaldehyde
CID 157412700
3-(1,3-benzodioxol-5-yl)-4-benzyl-5-(3-chlorophenyl)-5-hydroxyfuran-2-one
CID 19362988
5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-4-(quinoxalin-6-ylmethyl)furan-2-one
CID 57196513

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)-5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxyfuran-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)-5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxyfuran-2-one (CID 70204053) is 3-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)-5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxyfuran-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)-5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxyfuran-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)-5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxyfuran-2-one is O=C1OC(O)(c2ccc3nsnc3c2)C(Cc2ccc3c(c2)OCO3)=C1c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)-5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxyfuran-2-one?
The InChIKey is PZRSXQFQXDQOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N2O7S/c28-24-23(14-2-6-20-22(9-14)33-12-31-20)16(7-13-1-5-19-21(8-13)32-11-30-19)25(29,34-24)15-3-4-17-18(10-15)27-35-26-17/h1-6,8-10,29H,7,11-12H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)-5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxyfuran-2-one?
3-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)-5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxyfuran-2-one has a molecular weight of 488.48 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)-5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxyfuran-2-one is sourced from PubChem (CID 70204053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).