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

C39H56N4O7S2 — CID 58720564

About N-(2-tert-butylsulfanylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-(3-dodecoxypropyl)-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-dodecoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide (PubChem CID 58720564) has the molecular formula C39H56N4O7S2 and a molecular weight of 757.03 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-dodecoxypropyl)-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-dodecoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide
• PubChem CID: 58720564
• Molecular Formula: C39H56N4O7S2
• Molecular Weight: 757.03 g/mol
• Exact Mass: 756.36
• IUPAC Name: N-(2-tert-butylsulfanylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-(3-dodecoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide
• SMILES: CCCCCCCCCCCCOCCCN1C(C(C(=O)Nc2ccccc2SC(C)(C)C)N2C(=O)OC(C)(C)C2=O)=Nc2ccccc2S1(=O)=O
• InChI: InChI=1S/C39H56N4O7S2/c1-7-8-9-10-11-12-13-14-15-20-27-49-28-21-26-42-34(40-30-23-17-19-25-32(30)52(42,47)48)33(43-36(45)39(5,6)50-37(43)46)35(44)41-29-22-16-18-24-31(29)51-38(2,3)4/h16-19,22-25,33H,7-15,20-21,26-28H2,1-6H3,(H,41,44)
• InChIKey: FXWVFNMUIJHCIP-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 134.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.03
LogP ≤ 5	8.70
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-dodecoxypropyl)-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-dodecoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide (CID 58720564) is N-(2-tert-butylsulfanylphenyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-[2-(3-dodecoxypropyl)-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-dodecoxypropyl)-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-dodecoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide is CCCCCCCCCCCCOCCCN1C(C(C(=O)Nc2ccccc2SC(C)(C)C)N2C(=O)OC(C)(C)C2=O)=Nc2ccccc2S1(=O)=O.

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

The InChIKey is FXWVFNMUIJHCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56N4O7S2/c1-7-8-9-10-11-12-13-14-15-20-27-49-28-21-26-42-34(40-30-23-17-19-25-32(30)52(42,47)48)33(43-36(45)39(5,6)50-37(43)46)35(44)41-29-22-16-18-24-31(29)51-38(2,3)4/h16-19,22-25,33H,7-15,20-21,26-28H2,1-6H3,(H,41,44).

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-dodecoxypropyl)-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-dodecoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide has a molecular weight of 757.03 g/mol, XLogP of 8.70, 20 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-dodecoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide is sourced from PubChem (CID 58720564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).