3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(4-methoxy-3-methylphenyl)methyl]-5-(4-methoxyphenyl)furan-2-one;4-methoxy-3-methylbenzaldehyde

C35H32N2O7S — CID 159322681

About 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(4-methoxy-3-methylphenyl)methyl]-5-(4-methoxyphenyl)furan-2-one;4-methoxy-3-methylbenzaldehyde

3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(4-methoxy-3-methylphenyl)methyl]-5-(4-methoxyphenyl)furan-2-one;4-methoxy-3-methylbenzaldehyde (PubChem CID 159322681) has the molecular formula C35H32N2O7S and a molecular weight of 624.72 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(4-methoxy-3-methylphenyl)methyl]-5-(4-methoxyphenyl)furan-2-one;4-methoxy-3-methylbenzaldehyde.

Molecular Properties

• Compound Name: 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(4-methoxy-3-methylphenyl)methyl]-5-(4-methoxyphenyl)furan-2-one;4-methoxy-3-methylbenzaldehyde
• PubChem CID: 159322681
• Molecular Formula: C35H32N2O7S
• Molecular Weight: 624.72 g/mol
• Exact Mass: 624.19
• IUPAC Name: 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(4-methoxy-3-methylphenyl)methyl]-5-(4-methoxyphenyl)furan-2-one;4-methoxy-3-methylbenzaldehyde
• SMILES: COc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2ccc(OC)c(C)c2)cc1.COc1ccc(C=O)cc1C
• InChI: InChI=1S/C26H22N2O5S.C9H10O2/c1-15-12-16(4-11-23(15)32-3)13-20-24(17-5-10-21-22(14-17)28-34-27-21)25(29)33-26(20,30)18-6-8-19(31-2)9-7-18;1-7-5-8(6-10)3-4-9(7)11-2/h4-12,14,30H,13H2,1-3H3;3-6H,1-2H3
• InChIKey: LDYUHZRRVNSBCT-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 117.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.72
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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)-5-hydroxy-4-[(4-methoxy-3-methylphenyl)methyl]-5-(4-methoxyphenyl)furan-2-one;4-methoxy-3-methylbenzaldehyde?

The IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(4-methoxy-3-methylphenyl)methyl]-5-(4-methoxyphenyl)furan-2-one;4-methoxy-3-methylbenzaldehyde (CID 159322681) is 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(4-methoxy-3-methylphenyl)methyl]-5-(4-methoxyphenyl)furan-2-one;4-methoxy-3-methylbenzaldehyde.

What is the SMILES notation for 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(4-methoxy-3-methylphenyl)methyl]-5-(4-methoxyphenyl)furan-2-one;4-methoxy-3-methylbenzaldehyde?

The canonical SMILES for 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(4-methoxy-3-methylphenyl)methyl]-5-(4-methoxyphenyl)furan-2-one;4-methoxy-3-methylbenzaldehyde is COc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2ccc(OC)c(C)c2)cc1.COc1ccc(C=O)cc1C.

What is the InChIKey of 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(4-methoxy-3-methylphenyl)methyl]-5-(4-methoxyphenyl)furan-2-one;4-methoxy-3-methylbenzaldehyde?

The InChIKey is LDYUHZRRVNSBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O5S.C9H10O2/c1-15-12-16(4-11-23(15)32-3)13-20-24(17-5-10-21-22(14-17)28-34-27-21)25(29)33-26(20,30)18-6-8-19(31-2)9-7-18;1-7-5-8(6-10)3-4-9(7)11-2/h4-12,14,30H,13H2,1-3H3;3-6H,1-2H3.

What are the key properties of 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(4-methoxy-3-methylphenyl)methyl]-5-(4-methoxyphenyl)furan-2-one;4-methoxy-3-methylbenzaldehyde?

3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(4-methoxy-3-methylphenyl)methyl]-5-(4-methoxyphenyl)furan-2-one;4-methoxy-3-methylbenzaldehyde has a molecular weight of 624.72 g/mol, XLogP of 6.23, 8 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)-5-hydroxy-4-[(4-methoxy-3-methylphenyl)methyl]-5-(4-methoxyphenyl)furan-2-one;4-methoxy-3-methylbenzaldehyde is sourced from PubChem (CID 159322681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).