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

C22H16N2O5S — CID 15391118

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

3-(2,1,3-benzothiadiazol-5-yl)-4-(furan-2-ylmethyl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one (PubChem CID 15391118) has the molecular formula C22H16N2O5S and a molecular weight of 420.45 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-yl)-4-(furan-2-ylmethyl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one.

Molecular Properties

• Compound Name: 3-(2,1,3-benzothiadiazol-5-yl)-4-(furan-2-ylmethyl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
• PubChem CID: 15391118
• Molecular Formula: C22H16N2O5S
• Molecular Weight: 420.45 g/mol
• Exact Mass: 420.08
• IUPAC Name: 3-(2,1,3-benzothiadiazol-5-yl)-4-(furan-2-ylmethyl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
• SMILES: COc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2ccco2)cc1
• InChI: InChI=1S/C22H16N2O5S/c1-27-15-7-5-14(6-8-15)22(26)17(12-16-3-2-10-28-16)20(21(25)29-22)13-4-9-18-19(11-13)24-30-23-18/h2-11,26H,12H2,1H3
• InChIKey: MUTVEKXUYPNDMG-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 94.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.45
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-4-(furan-2-ylmethyl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?

The IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-4-(furan-2-ylmethyl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one (CID 15391118) is 3-(2,1,3-benzothiadiazol-5-yl)-4-(furan-2-ylmethyl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one.

What is the SMILES notation for 3-(2,1,3-benzothiadiazol-5-yl)-4-(furan-2-ylmethyl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?

The canonical SMILES for 3-(2,1,3-benzothiadiazol-5-yl)-4-(furan-2-ylmethyl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one is COc1ccc(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-methoxyphenyl)furan-2-one?

The InChIKey is MUTVEKXUYPNDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O5S/c1-27-15-7-5-14(6-8-15)22(26)17(12-16-3-2-10-28-16)20(21(25)29-22)13-4-9-18-19(11-13)24-30-23-18/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-methoxyphenyl)furan-2-one?

3-(2,1,3-benzothiadiazol-5-yl)-4-(furan-2-ylmethyl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one has a molecular weight of 420.45 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-methoxyphenyl)furan-2-one is sourced from PubChem (CID 15391118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).