dimethyl 1-[2-[5-tert-butyl-2-[3-(4-tert-butylphenoxy)propoxy]anilino]-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrrole-3,4-dicarboxylate;2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,5-dimethylphenyl)sulfanyl-5-methylphenyl]-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide

C105H146N8O15S3 — CID 91402314

About dimethyl 1-[2-[5-tert-butyl-2-[3-(4-tert-butylphenoxy)propoxy]anilino]-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrrole-3,4-dicarboxylate;2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,5-dimethylphenyl)sulfanyl-5-methylphenyl]-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide

dimethyl 1-[2-[5-tert-butyl-2-[3-(4-tert-butylphenoxy)propoxy]anilino]-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrrole-3,4-dicarboxylate;2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,5-dimethylphenyl)sulfanyl-5-methylphenyl]-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide (PubChem CID 91402314) has the molecular formula C105H146N8O15S3 and a molecular weight of 1856.56 g/mol. Its IUPAC name is dimethyl 1-[2-[5-tert-butyl-2-[3-(4-tert-butylphenoxy)propoxy]anilino]-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrrole-3,4-dicarboxylate;2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,5-dimethylphenyl)sulfanyl-5-methylphenyl]-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide.

Molecular Properties

• Compound Name: dimethyl 1-[2-[5-tert-butyl-2-[3-(4-tert-butylphenoxy)propoxy]anilino]-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrrole-3,4-dicarboxylate;2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,5-dimethylphenyl)sulfanyl-5-methylphenyl]-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide
• PubChem CID: 91402314
• Molecular Formula: C105H146N8O15S3
• Molecular Weight: 1856.56 g/mol
• Exact Mass: 1855.01
• IUPAC Name: dimethyl 1-[2-[5-tert-butyl-2-[3-(4-tert-butylphenoxy)propoxy]anilino]-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrrole-3,4-dicarboxylate;2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,5-dimethylphenyl)sulfanyl-5-methylphenyl]-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide
• SMILES: CCCCCCCCCCCCCCCCCCN1C(C(C(=O)Nc2cc(C(C)(C)C)ccc2OCCCOc2ccc(C(C)(C)C)cc2)n2cc(C(=O)OC)c(C(=O)OC)c2)=Nc2ccccc2S1(=O)=O.CCCCCCCCCCCCCCCCCCN1C(C(C(=O)Nc2cc(C)ccc2Sc2cc(C)ccc2C)N2C(=O)OC(C)(C)C2=O)=Nc2ccccc2S1(=O)=O
• InChI: InChI=1S/C58H82N4O9S.C47H64N4O6S2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-37-62-53(59-48-29-25-26-30-51(48)72(62,66)67)52(61-41-46(55(64)68-8)47(42-61)56(65)69-9)54(63)60-49-40-44(58(5,6)7)33-36-50(49)71-39-28-38-70-45-34-31-43(32-35-45)57(2,3)4;1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-31-50-43(48-37-25-22-23-26-41(37)59(50,55)56)42(51-45(53)47(5,6)57-46(51)54)44(52)49-38-32-34(2)28-30-39(38)58-40-33-35(3)27-29-36(40)4/h25-26,29-36,40-42,52H,10-24,27-28,37-39H2,1-9H3,(H,60,63);22-23,25-30,32-33,42H,7-21,24,31H2,1-6H3,(H,49,52)
• InChIKey: YVAKADMJKUGFMO-UHFFFAOYSA-N
• XLogP: 25.50
• TPSA: 280.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 52
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1856.56
LogP ≤ 5	25.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-[5-tert-butyl-2-[3-(4-tert-butylphenoxy)propoxy]anilino]-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrrole-3,4-dicarboxylate;2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,5-dimethylphenyl)sulfanyl-5-methylphenyl]-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide?

The IUPAC name of dimethyl 1-[2-[5-tert-butyl-2-[3-(4-tert-butylphenoxy)propoxy]anilino]-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrrole-3,4-dicarboxylate;2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,5-dimethylphenyl)sulfanyl-5-methylphenyl]-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide (CID 91402314) is dimethyl 1-[2-[5-tert-butyl-2-[3-(4-tert-butylphenoxy)propoxy]anilino]-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrrole-3,4-dicarboxylate;2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,5-dimethylphenyl)sulfanyl-5-methylphenyl]-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide.

What is the SMILES notation for dimethyl 1-[2-[5-tert-butyl-2-[3-(4-tert-butylphenoxy)propoxy]anilino]-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrrole-3,4-dicarboxylate;2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,5-dimethylphenyl)sulfanyl-5-methylphenyl]-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide?

The canonical SMILES for dimethyl 1-[2-[5-tert-butyl-2-[3-(4-tert-butylphenoxy)propoxy]anilino]-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrrole-3,4-dicarboxylate;2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,5-dimethylphenyl)sulfanyl-5-methylphenyl]-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide is CCCCCCCCCCCCCCCCCCN1C(C(C(=O)Nc2cc(C(C)(C)C)ccc2OCCCOc2ccc(C(C)(C)C)cc2)n2cc(C(=O)OC)c(C(=O)OC)c2)=Nc2ccccc2S1(=O)=O.CCCCCCCCCCCCCCCCCCN1C(C(C(=O)Nc2cc(C)ccc2Sc2cc(C)ccc2C)N2C(=O)OC(C)(C)C2=O)=Nc2ccccc2S1(=O)=O.

What is the InChIKey of dimethyl 1-[2-[5-tert-butyl-2-[3-(4-tert-butylphenoxy)propoxy]anilino]-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrrole-3,4-dicarboxylate;2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,5-dimethylphenyl)sulfanyl-5-methylphenyl]-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide?

The InChIKey is YVAKADMJKUGFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H82N4O9S.C47H64N4O6S2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-37-62-53(59-48-29-25-26-30-51(48)72(62,66)67)52(61-41-46(55(64)68-8)47(42-61)56(65)69-9)54(63)60-49-40-44(58(5,6)7)33-36-50(49)71-39-28-38-70-45-34-31-43(32-35-45)57(2,3)4;1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-31-50-43(48-37-25-22-23-26-41(37)59(50,55)56)42(51-45(53)47(5,6)57-46(51)54)44(52)49-38-32-34(2)28-30-39(38)58-40-33-35(3)27-29-36(40)4/h25-26,29-36,40-42,52H,10-24,27-28,37-39H2,1-9H3,(H,60,63);22-23,25-30,32-33,42H,7-21,24,31H2,1-6H3,(H,49,52).

What are the key properties of dimethyl 1-[2-[5-tert-butyl-2-[3-(4-tert-butylphenoxy)propoxy]anilino]-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrrole-3,4-dicarboxylate;2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,5-dimethylphenyl)sulfanyl-5-methylphenyl]-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide?

dimethyl 1-[2-[5-tert-butyl-2-[3-(4-tert-butylphenoxy)propoxy]anilino]-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrrole-3,4-dicarboxylate;2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,5-dimethylphenyl)sulfanyl-5-methylphenyl]-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide has a molecular weight of 1856.56 g/mol, XLogP of 25.50, 52 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 1-[2-[5-tert-butyl-2-[3-(4-tert-butylphenoxy)propoxy]anilino]-1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxoethyl]pyrrole-3,4-dicarboxylate;2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,5-dimethylphenyl)sulfanyl-5-methylphenyl]-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide is sourced from PubChem (CID 91402314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).