3-[1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]propanoic acid

C33H35N5O9S — CID 20722410

About 3-[1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]propanoic acid

3-[1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]propanoic acid (PubChem CID 20722410) has the molecular formula C33H35N5O9S and a molecular weight of 677.74 g/mol. Its IUPAC name is 3-[1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]propanoic acid
• PubChem CID: 20722410
• Molecular Formula: C33H35N5O9S
• Molecular Weight: 677.74 g/mol
• Exact Mass: 677.22
• IUPAC Name: 3-[1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]propanoic acid
• SMILES: COc1ccccc1NC(=O)C(C1=Nc2ccccc2S(=O)(=O)N1CCCOc1ccc(C)cc1C)N1C(=O)NC(CCC(=O)O)C1=O
• InChI: InChI=1S/C33H35N5O9S/c1-20-13-15-25(21(2)19-20)47-18-8-17-37-30(34-23-10-5-7-12-27(23)48(37,44)45)29(31(41)35-22-9-4-6-11-26(22)46-3)38-32(42)24(36-33(38)43)14-16-28(39)40/h4-7,9-13,15,19,24,29H,8,14,16-18H2,1-3H3,(H,35,41)(H,36,43)(H,39,40)
• InChIKey: CYDOSKXLKZPWKH-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 184.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.74
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]propanoic acid?

The IUPAC name of 3-[1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]propanoic acid (CID 20722410) is 3-[1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]propanoic acid.

What is the SMILES notation for 3-[1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]propanoic acid?

The canonical SMILES for 3-[1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]propanoic acid is COc1ccccc1NC(=O)C(C1=Nc2ccccc2S(=O)(=O)N1CCCOc1ccc(C)cc1C)N1C(=O)NC(CCC(=O)O)C1=O.

What is the InChIKey of 3-[1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]propanoic acid?

The InChIKey is CYDOSKXLKZPWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O9S/c1-20-13-15-25(21(2)19-20)47-18-8-17-37-30(34-23-10-5-7-12-27(23)48(37,44)45)29(31(41)35-22-9-4-6-11-26(22)46-3)38-32(42)24(36-33(38)43)14-16-28(39)40/h4-7,9-13,15,19,24,29H,8,14,16-18H2,1-3H3,(H,35,41)(H,36,43)(H,39,40).

What are the key properties of 3-[1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]propanoic acid?

3-[1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]propanoic acid has a molecular weight of 677.74 g/mol, XLogP of 3.61, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]propanoic acid is sourced from PubChem (CID 20722410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).