methyl 3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate

C41H58N4O8S — CID 20722502

About methyl 3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate

methyl 3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate (PubChem CID 20722502) has the molecular formula C41H58N4O8S and a molecular weight of 767.00 g/mol. Its IUPAC name is methyl 3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate.

Molecular Properties

• Compound Name: methyl 3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate
• PubChem CID: 20722502
• Molecular Formula: C41H58N4O8S
• Molecular Weight: 767.00 g/mol
• Exact Mass: 766.40
• IUPAC Name: methyl 3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate
• SMILES: CCCCCCCCCCCCCCCCCCN1C(C(C(=O)Nc2cc(C(=O)OC)ccc2C)N2C(=O)OC(C)(C)C2=O)=Nc2ccccc2S1(=O)=O
• InChI: InChI=1S/C41H58N4O8S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-28-44-36(42-32-24-21-22-25-34(32)54(44,50)51)35(45-39(48)41(3,4)53-40(45)49)37(46)43-33-29-31(38(47)52-5)27-26-30(33)2/h21-22,24-27,29,35H,6-20,23,28H2,1-5H3,(H,43,46)
• InChIKey: DHWRCCBJBDKZMT-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 151.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.00
LogP ≤ 5	8.84
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 methyl 3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate?

The IUPAC name of methyl 3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate (CID 20722502) is methyl 3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate.

What is the SMILES notation for methyl 3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate?

The canonical SMILES for methyl 3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate is CCCCCCCCCCCCCCCCCCN1C(C(C(=O)Nc2cc(C(=O)OC)ccc2C)N2C(=O)OC(C)(C)C2=O)=Nc2ccccc2S1(=O)=O.

What is the InChIKey of methyl 3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate?

The InChIKey is DHWRCCBJBDKZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H58N4O8S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-28-44-36(42-32-24-21-22-25-34(32)54(44,50)51)35(45-39(48)41(3,4)53-40(45)49)37(46)43-33-29-31(38(47)52-5)27-26-30(33)2/h21-22,24-27,29,35H,6-20,23,28H2,1-5H3,(H,43,46).

What are the key properties of methyl 3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate?

methyl 3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate has a molecular weight of 767.00 g/mol, XLogP of 8.84, 22 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 20722502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).