2-(2-decyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-N-(4-ethoxyphenyl)acetamide;3-ethyl-N-methyl-1,3-benzothiazol-2-imine;hexadecyl 4-[[2-(benzotriazol-1-yl)-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]benzoate

C76H99N11O9S3 — CID 159600589

About 2-(2-decyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-N-(4-ethoxyphenyl)acetamide;3-ethyl-N-methyl-1,3-benzothiazol-2-imine;hexadecyl 4-[[2-(benzotriazol-1-yl)-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]benzoate

2-(2-decyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-N-(4-ethoxyphenyl)acetamide;3-ethyl-N-methyl-1,3-benzothiazol-2-imine;hexadecyl 4-[[2-(benzotriazol-1-yl)-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]benzoate (PubChem CID 159600589) has the molecular formula C76H99N11O9S3 and a molecular weight of 1406.90 g/mol. Its IUPAC name is 2-(2-decyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-N-(4-ethoxyphenyl)acetamide;3-ethyl-N-methyl-1,3-benzothiazol-2-imine;hexadecyl 4-[[2-(benzotriazol-1-yl)-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]benzoate.

Molecular Properties

• Compound Name: 2-(2-decyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-N-(4-ethoxyphenyl)acetamide;3-ethyl-N-methyl-1,3-benzothiazol-2-imine;hexadecyl 4-[[2-(benzotriazol-1-yl)-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]benzoate
• PubChem CID: 159600589
• Molecular Formula: C76H99N11O9S3
• Molecular Weight: 1406.90 g/mol
• Exact Mass: 1405.68
• IUPAC Name: 2-(2-decyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-N-(4-ethoxyphenyl)acetamide;3-ethyl-N-methyl-1,3-benzothiazol-2-imine;hexadecyl 4-[[2-(benzotriazol-1-yl)-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]benzoate
• SMILES: CCCCCCCCCCCCCCCCOC(=O)c1ccc(NC(=O)C(C2=Nc3ccccc3S(=O)(=O)N2C)n2nnc3ccccc32)cc1.CCCCCCCCCCN1C(CC(=O)Nc2ccc(OCC)cc2)=Nc2ccccc2S1(=O)=O.CCn1/c(=N/C)sc2ccccc21
• InChI: InChI=1S/C39H50N6O5S.C27H37N3O4S.C10H12N2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-29-50-39(47)30-25-27-31(28-26-30)40-38(46)36(45-34-23-18-16-21-32(34)42-43-45)37-41-33-22-17-19-24-35(33)51(48,49)44(37)2;1-3-5-6-7-8-9-10-13-20-30-26(29-24-14-11-12-15-25(24)35(30,32)33)21-27(31)28-22-16-18-23(19-17-22)34-4-2;1-3-12-8-6-4-5-7-9(8)13-10(12)11-2/h16-19,21-28,36H,3-15,20,29H2,1-2H3,(H,40,46);11-12,14-19H,3-10,13,20-21H2,1-2H3,(H,28,31);4-7H,3H2,1-2H3/b;;11-10-
• InChIKey: MLKRWTFPZYZALL-SISTWZFRSA-N
• XLogP: 17.16
• TPSA: 241.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 35
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1406.90
LogP ≤ 5	17.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-decyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-N-(4-ethoxyphenyl)acetamide;3-ethyl-N-methyl-1,3-benzothiazol-2-imine;hexadecyl 4-[[2-(benzotriazol-1-yl)-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]benzoate?

The IUPAC name of 2-(2-decyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-N-(4-ethoxyphenyl)acetamide;3-ethyl-N-methyl-1,3-benzothiazol-2-imine;hexadecyl 4-[[2-(benzotriazol-1-yl)-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]benzoate (CID 159600589) is 2-(2-decyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-N-(4-ethoxyphenyl)acetamide;3-ethyl-N-methyl-1,3-benzothiazol-2-imine;hexadecyl 4-[[2-(benzotriazol-1-yl)-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]benzoate.

What is the SMILES notation for 2-(2-decyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-N-(4-ethoxyphenyl)acetamide;3-ethyl-N-methyl-1,3-benzothiazol-2-imine;hexadecyl 4-[[2-(benzotriazol-1-yl)-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]benzoate?

The canonical SMILES for 2-(2-decyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-N-(4-ethoxyphenyl)acetamide;3-ethyl-N-methyl-1,3-benzothiazol-2-imine;hexadecyl 4-[[2-(benzotriazol-1-yl)-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]benzoate is CCCCCCCCCCCCCCCCOC(=O)c1ccc(NC(=O)C(C2=Nc3ccccc3S(=O)(=O)N2C)n2nnc3ccccc32)cc1.CCCCCCCCCCN1C(CC(=O)Nc2ccc(OCC)cc2)=Nc2ccccc2S1(=O)=O.CCn1/c(=N/C)sc2ccccc21.

What is the InChIKey of 2-(2-decyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-N-(4-ethoxyphenyl)acetamide;3-ethyl-N-methyl-1,3-benzothiazol-2-imine;hexadecyl 4-[[2-(benzotriazol-1-yl)-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]benzoate?

The InChIKey is MLKRWTFPZYZALL-SISTWZFRSA-N. The full InChI is InChI=1S/C39H50N6O5S.C27H37N3O4S.C10H12N2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-29-50-39(47)30-25-27-31(28-26-30)40-38(46)36(45-34-23-18-16-21-32(34)42-43-45)37-41-33-22-17-19-24-35(33)51(48,49)44(37)2;1-3-5-6-7-8-9-10-13-20-30-26(29-24-14-11-12-15-25(24)35(30,32)33)21-27(31)28-22-16-18-23(19-17-22)34-4-2;1-3-12-8-6-4-5-7-9(8)13-10(12)11-2/h16-19,21-28,36H,3-15,20,29H2,1-2H3,(H,40,46);11-12,14-19H,3-10,13,20-21H2,1-2H3,(H,28,31);4-7H,3H2,1-2H3/b;;11-10-.

What are the key properties of 2-(2-decyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-N-(4-ethoxyphenyl)acetamide;3-ethyl-N-methyl-1,3-benzothiazol-2-imine;hexadecyl 4-[[2-(benzotriazol-1-yl)-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]benzoate?

2-(2-decyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-N-(4-ethoxyphenyl)acetamide;3-ethyl-N-methyl-1,3-benzothiazol-2-imine;hexadecyl 4-[[2-(benzotriazol-1-yl)-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]benzoate has a molecular weight of 1406.90 g/mol, XLogP of 17.16, 35 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-decyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-N-(4-ethoxyphenyl)acetamide;3-ethyl-N-methyl-1,3-benzothiazol-2-imine;hexadecyl 4-[[2-(benzotriazol-1-yl)-2-(2-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetyl]amino]benzoate is sourced from PubChem (CID 159600589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).