2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2-ethylbutylsulfanyl)-5-methylphenyl]-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide

C45H68N4O6S2 — CID 20816749

About 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2-ethylbutylsulfanyl)-5-methylphenyl]-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide

2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2-ethylbutylsulfanyl)-5-methylphenyl]-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide (PubChem CID 20816749) has the molecular formula C45H68N4O6S2 and a molecular weight of 825.20 g/mol. Its IUPAC name is 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2-ethylbutylsulfanyl)-5-methylphenyl]-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2-ethylbutylsulfanyl)-5-methylphenyl]-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide
• PubChem CID: 20816749
• Molecular Formula: C45H68N4O6S2
• Molecular Weight: 825.20 g/mol
• Exact Mass: 824.46
• IUPAC Name: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2-ethylbutylsulfanyl)-5-methylphenyl]-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide
• SMILES: CCCCCCCCCCCCCCCCCCN1C(C(C(=O)Nc2cc(C)ccc2SCC(CC)CC)N2C(=O)OC(C)(C)C2=O)=Nc2ccccc2S1(=O)=O
• InChI: InChI=1S/C45H68N4O6S2/c1-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-31-48-41(46-36-27-24-25-28-39(36)57(48,53)54)40(49-43(51)45(5,6)55-44(49)52)42(50)47-37-32-34(4)29-30-38(37)56-33-35(8-2)9-3/h24-25,27-30,32,35,40H,7-23,26,31,33H2,1-6H3,(H,47,50)
• InChIKey: XERXZRXFBKMIQL-UHFFFAOYSA-N
• XLogP: 11.58
• TPSA: 125.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.20
LogP ≤ 5	11.58
H-Bond Donors ≤ 5	1
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 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2-ethylbutylsulfanyl)-5-methylphenyl]-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide?

The IUPAC name of 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2-ethylbutylsulfanyl)-5-methylphenyl]-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide (CID 20816749) is 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2-ethylbutylsulfanyl)-5-methylphenyl]-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide.

What is the SMILES notation for 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2-ethylbutylsulfanyl)-5-methylphenyl]-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide?

The canonical SMILES for 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2-ethylbutylsulfanyl)-5-methylphenyl]-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide is CCCCCCCCCCCCCCCCCCN1C(C(C(=O)Nc2cc(C)ccc2SCC(CC)CC)N2C(=O)OC(C)(C)C2=O)=Nc2ccccc2S1(=O)=O.

What is the InChIKey of 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2-ethylbutylsulfanyl)-5-methylphenyl]-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide?

The InChIKey is XERXZRXFBKMIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H68N4O6S2/c1-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-31-48-41(46-36-27-24-25-28-39(36)57(48,53)54)40(49-43(51)45(5,6)55-44(49)52)42(50)47-37-32-34(4)29-30-38(37)56-33-35(8-2)9-3/h24-25,27-30,32,35,40H,7-23,26,31,33H2,1-6H3,(H,47,50).

What are the key properties of 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2-ethylbutylsulfanyl)-5-methylphenyl]-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide?

2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2-ethylbutylsulfanyl)-5-methylphenyl]-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide has a molecular weight of 825.20 g/mol, XLogP of 11.58, 26 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2-ethylbutylsulfanyl)-5-methylphenyl]-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide is sourced from PubChem (CID 20816749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).