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

C25H16N4O4S2 — CID 70062727

IUPAC3-(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
SMILESO=C1OC(O)(c2ccc3c(c2)CCO3)C(Cc2ccc3nnsc3c2)=C1c1ccc2nsnc2c1
InChIInChI=1S/C25H16N4O4S2/c30-24-23(15-2-5-18-20(12-15)28-35-27-18)17(9-13-1-4-19-22(10-13)34-29-26-19)25(31,33-24)16-3-6-21-14(11-16)7-8-32-21/h1-6,10-12,31H,7-9H2
InChIKeyUMSCIHRKPCFZHR-UHFFFAOYSA-N
MW500.56 g/mol
LogP4.03
Rot. Bonds4

About 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

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 (PubChem CID 70062727) has the molecular formula C25H16N4O4S2 and a molecular weight of 500.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID70062727
Molecular FormulaC25H16N4O4S2
Molecular Weight500.56 g/mol
Exact Mass500.06
IUPAC Name3-(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
SMILESO=C1OC(O)(c2ccc3c(c2)CCO3)C(Cc2ccc3nnsc3c2)=C1c1ccc2nsnc2c1
InChIInChI=1S/C25H16N4O4S2/c30-24-23(15-2-5-18-20(12-15)28-35-27-18)17(9-13-1-4-19-22(10-13)34-29-26-19)25(31,33-24)16-3-6-21-14(11-16)7-8-32-21/h1-6,10-12,31H,7-9H2
InChIKeyUMSCIHRKPCFZHR-UHFFFAOYSA-N
XLogP4.03
TPSA107.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
3-(2,1,3-benzothiadiazol-5-yl)-4-[(3,4-dimethoxyphenyl)methyl]-5-(3,4-dimethylphenyl)-5-hydroxyfuran-2-one
CID 19364371
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
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
3-(2,1,3-benzothiadiazol-5-yl)-4-[[4-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(3,4,5-trimethoxyphenyl)furan-2-one
CID 19364302
3-(2,1,3-benzothiadiazol-5-yl)-4-(furan-2-ylmethyl)-5-hydroxy-5-(4-methylphenyl)furan-2-one
CID 57071314
3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(6-methoxy-3-pyridinyl)methyl]-5-(3,4,5-trimethoxyphenyl)furan-2-one
CID 70064061
4-(3H-benzimidazol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)furan-2-one
CID 70062735
3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propoxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one
CID 57282381
3-(2,1,3-benzothiadiazol-5-yl)-4-(furan-2-ylmethyl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
CID 15391118
3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one
CID 19364071

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1OC(O)(c2ccc3c(c2)CCO3)C(Cc2ccc3nnsc3c2)=C1c1ccc2nsnc2c1.
What is the InChIKey of 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?
The InChIKey is UMSCIHRKPCFZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N4O4S2/c30-24-23(15-2-5-18-20(12-15)28-35-27-18)17(9-13-1-4-19-22(10-13)34-29-26-19)25(31,33-24)16-3-6-21-14(11-16)7-8-32-21/h1-6,10-12,31H,7-9H2.
What are the key properties of 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?
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 has a molecular weight of 500.56 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70062727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).