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

C22H16N2O4S — CID 57071314

IUPAC3-(2,1,3-benzothiadiazol-5-yl)-4-(furan-2-ylmethyl)-5-hydroxy-5-(4-methylphenyl)furan-2-one
SMILESCc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2ccco2)cc1
InChIInChI=1S/C22H16N2O4S/c1-13-4-7-15(8-5-13)22(26)17(12-16-3-2-10-27-16)20(21(25)28-22)14-6-9-18-19(11-14)24-29-23-18/h2-11,26H,12H2,1H3
InChIKeyLYBCSABXEWGTNP-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.99
Rot. Bonds4

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

3-(2,1,3-benzothiadiazol-5-yl)-4-(furan-2-ylmethyl)-5-hydroxy-5-(4-methylphenyl)furan-2-one (PubChem CID 57071314) has the molecular formula C22H16N2O4S and a molecular weight of 404.45 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-yl)-4-(furan-2-ylmethyl)-5-hydroxy-5-(4-methylphenyl)furan-2-one.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-5-yl)-4-(furan-2-ylmethyl)-5-hydroxy-5-(4-methylphenyl)furan-2-one
PubChem CID57071314
Molecular FormulaC22H16N2O4S
Molecular Weight404.45 g/mol
Exact Mass404.08
IUPAC Name3-(2,1,3-benzothiadiazol-5-yl)-4-(furan-2-ylmethyl)-5-hydroxy-5-(4-methylphenyl)furan-2-one
SMILESCc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2ccco2)cc1
InChIInChI=1S/C22H16N2O4S/c1-13-4-7-15(8-5-13)22(26)17(12-16-3-2-10-27-16)20(21(25)28-22)14-6-9-18-19(11-14)24-29-23-18/h2-11,26H,12H2,1H3
InChIKeyLYBCSABXEWGTNP-UHFFFAOYSA-N
XLogP3.99
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-4-(furan-2-ylmethyl)-5-hydroxy-5-(4-methylphenyl)furan-2-one?
The IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-4-(furan-2-ylmethyl)-5-hydroxy-5-(4-methylphenyl)furan-2-one (CID 57071314) is 3-(2,1,3-benzothiadiazol-5-yl)-4-(furan-2-ylmethyl)-5-hydroxy-5-(4-methylphenyl)furan-2-one.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-5-yl)-4-(furan-2-ylmethyl)-5-hydroxy-5-(4-methylphenyl)furan-2-one?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-5-yl)-4-(furan-2-ylmethyl)-5-hydroxy-5-(4-methylphenyl)furan-2-one is Cc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2ccco2)cc1.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-5-yl)-4-(furan-2-ylmethyl)-5-hydroxy-5-(4-methylphenyl)furan-2-one?
The InChIKey is LYBCSABXEWGTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O4S/c1-13-4-7-15(8-5-13)22(26)17(12-16-3-2-10-27-16)20(21(25)28-22)14-6-9-18-19(11-14)24-29-23-18/h2-11,26H,12H2,1H3.
What are the key properties of 3-(2,1,3-benzothiadiazol-5-yl)-4-(furan-2-ylmethyl)-5-hydroxy-5-(4-methylphenyl)furan-2-one?
3-(2,1,3-benzothiadiazol-5-yl)-4-(furan-2-ylmethyl)-5-hydroxy-5-(4-methylphenyl)furan-2-one has a molecular weight of 404.45 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzothiadiazol-5-yl)-4-(furan-2-ylmethyl)-5-hydroxy-5-(4-methylphenyl)furan-2-one is sourced from PubChem (CID 57071314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).