3-(2,1,3-benzothiadiazol-5-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-hydroxy-5-phenylfuran-2-one;3-fluoro-4-methoxybenzaldehyde

C32H24F2N2O6S — CID 160562289

About 3-(2,1,3-benzothiadiazol-5-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-hydroxy-5-phenylfuran-2-one;3-fluoro-4-methoxybenzaldehyde

3-(2,1,3-benzothiadiazol-5-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-hydroxy-5-phenylfuran-2-one;3-fluoro-4-methoxybenzaldehyde (PubChem CID 160562289) has the molecular formula C32H24F2N2O6S and a molecular weight of 602.62 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-hydroxy-5-phenylfuran-2-one;3-fluoro-4-methoxybenzaldehyde.

Molecular Properties

• Compound Name: 3-(2,1,3-benzothiadiazol-5-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-hydroxy-5-phenylfuran-2-one;3-fluoro-4-methoxybenzaldehyde
• PubChem CID: 160562289
• Molecular Formula: C32H24F2N2O6S
• Molecular Weight: 602.62 g/mol
• Exact Mass: 602.13
• IUPAC Name: 3-(2,1,3-benzothiadiazol-5-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-hydroxy-5-phenylfuran-2-one;3-fluoro-4-methoxybenzaldehyde
• SMILES: COc1ccc(C=O)cc1F.COc1ccc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2ccccc2)cc1F
• InChI: InChI=1S/C24H17FN2O4S.C8H7FO2/c1-30-21-10-7-14(12-18(21)25)11-17-22(15-8-9-19-20(13-15)27-32-26-19)23(28)31-24(17,29)16-5-3-2-4-6-16;1-11-8-3-2-6(5-10)4-7(8)9/h2-10,12-13,29H,11H2,1H3;2-5H,1H3
• InChIKey: QZLYJFHIHDCTBH-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 107.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.62
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-hydroxy-5-phenylfuran-2-one;3-fluoro-4-methoxybenzaldehyde?

The IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-hydroxy-5-phenylfuran-2-one;3-fluoro-4-methoxybenzaldehyde (CID 160562289) is 3-(2,1,3-benzothiadiazol-5-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-hydroxy-5-phenylfuran-2-one;3-fluoro-4-methoxybenzaldehyde.

What is the SMILES notation for 3-(2,1,3-benzothiadiazol-5-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-hydroxy-5-phenylfuran-2-one;3-fluoro-4-methoxybenzaldehyde?

The canonical SMILES for 3-(2,1,3-benzothiadiazol-5-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-hydroxy-5-phenylfuran-2-one;3-fluoro-4-methoxybenzaldehyde is COc1ccc(C=O)cc1F.COc1ccc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2ccccc2)cc1F.

What is the InChIKey of 3-(2,1,3-benzothiadiazol-5-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-hydroxy-5-phenylfuran-2-one;3-fluoro-4-methoxybenzaldehyde?

The InChIKey is QZLYJFHIHDCTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN2O4S.C8H7FO2/c1-30-21-10-7-14(12-18(21)25)11-17-22(15-8-9-19-20(13-15)27-32-26-19)23(28)31-24(17,29)16-5-3-2-4-6-16;1-11-8-3-2-6(5-10)4-7(8)9/h2-10,12-13,29H,11H2,1H3;2-5H,1H3.

What are the key properties of 3-(2,1,3-benzothiadiazol-5-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-hydroxy-5-phenylfuran-2-one;3-fluoro-4-methoxybenzaldehyde?

3-(2,1,3-benzothiadiazol-5-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-hydroxy-5-phenylfuran-2-one;3-fluoro-4-methoxybenzaldehyde has a molecular weight of 602.62 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,1,3-benzothiadiazol-5-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]-5-hydroxy-5-phenylfuran-2-one;3-fluoro-4-methoxybenzaldehyde is sourced from PubChem (CID 160562289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).