N-(2-tert-butylsulfanylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide

C35H40N4O7S2 — CID 58720585

About N-(2-tert-butylsulfanylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide

N-(2-tert-butylsulfanylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide (PubChem CID 58720585) has the molecular formula C35H40N4O7S2 and a molecular weight of 692.86 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-tert-butylsulfanylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide
• PubChem CID: 58720585
• Molecular Formula: C35H40N4O7S2
• Molecular Weight: 692.86 g/mol
• Exact Mass: 692.23
• IUPAC Name: N-(2-tert-butylsulfanylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide
• SMILES: Cc1ccc(OCCCN2C(C(C(=O)Nc3ccccc3SC(C)(C)C)N3C(=O)OC(C)(C)C3=O)=Nc3ccccc3S2(=O)=O)c(C)c1
• InChI: InChI=1S/C35H40N4O7S2/c1-22-17-18-26(23(2)21-22)45-20-12-19-38-30(36-25-14-9-11-16-28(25)48(38,43)44)29(39-32(41)35(6,7)46-33(39)42)31(40)37-24-13-8-10-15-27(24)47-34(3,4)5/h8-11,13-18,21,29H,12,19-20H2,1-7H3,(H,37,40)
• InChIKey: XWNOXWRLDJCXJF-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 134.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.86
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide?

The IUPAC name of N-(2-tert-butylsulfanylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide (CID 58720585) is N-(2-tert-butylsulfanylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide.

What is the SMILES notation for N-(2-tert-butylsulfanylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide?

The canonical SMILES for N-(2-tert-butylsulfanylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide is Cc1ccc(OCCCN2C(C(C(=O)Nc3ccccc3SC(C)(C)C)N3C(=O)OC(C)(C)C3=O)=Nc3ccccc3S2(=O)=O)c(C)c1.

What is the InChIKey of N-(2-tert-butylsulfanylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide?

The InChIKey is XWNOXWRLDJCXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O7S2/c1-22-17-18-26(23(2)21-22)45-20-12-19-38-30(36-25-14-9-11-16-28(25)48(38,43)44)29(39-32(41)35(6,7)46-33(39)42)31(40)37-24-13-8-10-15-27(24)47-34(3,4)5/h8-11,13-18,21,29H,12,19-20H2,1-7H3,(H,37,40).

What are the key properties of N-(2-tert-butylsulfanylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide?

N-(2-tert-butylsulfanylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide has a molecular weight of 692.86 g/mol, XLogP of 6.46, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-tert-butylsulfanylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide is sourced from PubChem (CID 58720585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).