5-[2-hydroxy-4-[2-(4-methylphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[2-(4-octylphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C41H50N4O8S2 — CID 159403241

About 5-[2-hydroxy-4-[2-(4-methylphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[2-(4-octylphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[2-hydroxy-4-[2-(4-methylphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[2-(4-octylphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 159403241) has the molecular formula C41H50N4O8S2 and a molecular weight of 791.01 g/mol. Its IUPAC name is 5-[2-hydroxy-4-[2-(4-methylphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[2-(4-octylphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

• Compound Name: 5-[2-hydroxy-4-[2-(4-methylphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[2-(4-octylphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
• PubChem CID: 159403241
• Molecular Formula: C41H50N4O8S2
• Molecular Weight: 791.01 g/mol
• Exact Mass: 790.31
• IUPAC Name: 5-[2-hydroxy-4-[2-(4-methylphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[2-(4-octylphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
• SMILES: CCCCCCCCc1ccc(CCc2ccc(N3CC(=O)NS3(=O)=O)c(O)c2)cc1.Cc1ccc(CCc2ccc(N3CC(=O)NS3(=O)=O)c(O)c2)cc1
• InChI: InChI=1S/C24H32N2O4S.C17H18N2O4S/c1-2-3-4-5-6-7-8-19-9-11-20(12-10-19)13-14-21-15-16-22(23(27)17-21)26-18-24(28)25-31(26,29)30;1-12-2-4-13(5-3-12)6-7-14-8-9-15(16(20)10-14)19-11-17(21)18-24(19,22)23/h9-12,15-17,27H,2-8,13-14,18H2,1H3,(H,25,28);2-5,8-10,20H,6-7,11H2,1H3,(H,18,21)
• InChIKey: LNPWISUCMDIQGW-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 173.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.01
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxy-4-[2-(4-methylphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[2-(4-octylphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

The IUPAC name of 5-[2-hydroxy-4-[2-(4-methylphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[2-(4-octylphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 159403241) is 5-[2-hydroxy-4-[2-(4-methylphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[2-(4-octylphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

What is the SMILES notation for 5-[2-hydroxy-4-[2-(4-methylphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[2-(4-octylphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

The canonical SMILES for 5-[2-hydroxy-4-[2-(4-methylphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[2-(4-octylphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CCCCCCCCc1ccc(CCc2ccc(N3CC(=O)NS3(=O)=O)c(O)c2)cc1.Cc1ccc(CCc2ccc(N3CC(=O)NS3(=O)=O)c(O)c2)cc1.

What is the InChIKey of 5-[2-hydroxy-4-[2-(4-methylphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[2-(4-octylphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

The InChIKey is LNPWISUCMDIQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4S.C17H18N2O4S/c1-2-3-4-5-6-7-8-19-9-11-20(12-10-19)13-14-21-15-16-22(23(27)17-21)26-18-24(28)25-31(26,29)30;1-12-2-4-13(5-3-12)6-7-14-8-9-15(16(20)10-14)19-11-17(21)18-24(19,22)23/h9-12,15-17,27H,2-8,13-14,18H2,1H3,(H,25,28);2-5,8-10,20H,6-7,11H2,1H3,(H,18,21).

What are the key properties of 5-[2-hydroxy-4-[2-(4-methylphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[2-(4-octylphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

5-[2-hydroxy-4-[2-(4-methylphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[2-(4-octylphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 791.01 g/mol, XLogP of 5.93, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-hydroxy-4-[2-(4-methylphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[2-(4-octylphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 159403241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).