2-[1-[2-(2-chloroanilino)-1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoethyl]-5-methylimidazol-4-yl]acetic acid

C32H32ClN5O6S — CID 20722315

About 2-[1-[2-(2-chloroanilino)-1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoethyl]-5-methylimidazol-4-yl]acetic acid

2-[1-[2-(2-chloroanilino)-1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoethyl]-5-methylimidazol-4-yl]acetic acid (PubChem CID 20722315) has the molecular formula C32H32ClN5O6S and a molecular weight of 650.16 g/mol. Its IUPAC name is 2-[1-[2-(2-chloroanilino)-1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoethyl]-5-methylimidazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[2-(2-chloroanilino)-1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoethyl]-5-methylimidazol-4-yl]acetic acid
• PubChem CID: 20722315
• Molecular Formula: C32H32ClN5O6S
• Molecular Weight: 650.16 g/mol
• Exact Mass: 649.18
• IUPAC Name: 2-[1-[2-(2-chloroanilino)-1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoethyl]-5-methylimidazol-4-yl]acetic acid
• SMILES: Cc1ccc(OCCCN2C(C(C(=O)Nc3ccccc3Cl)n3cnc(CC(=O)O)c3C)=Nc3ccccc3S2(=O)=O)c(C)c1
• InChI: InChI=1S/C32H32ClN5O6S/c1-20-13-14-27(21(2)17-20)44-16-8-15-38-31(35-25-11-6-7-12-28(25)45(38,42)43)30(32(41)36-24-10-5-4-9-23(24)33)37-19-34-26(22(37)3)18-29(39)40/h4-7,9-14,17,19,30H,8,15-16,18H2,1-3H3,(H,36,41)(H,39,40)
• InChIKey: FKFFRCLDUWSEMF-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 143.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.16
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[1-[2-(2-chloroanilino)-1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoethyl]-5-methylimidazol-4-yl]acetic acid (CID 20722315) is 2-[1-[2-(2-chloroanilino)-1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoethyl]-5-methylimidazol-4-yl]acetic acid.

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

The canonical SMILES for 2-[1-[2-(2-chloroanilino)-1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoethyl]-5-methylimidazol-4-yl]acetic acid is Cc1ccc(OCCCN2C(C(C(=O)Nc3ccccc3Cl)n3cnc(CC(=O)O)c3C)=Nc3ccccc3S2(=O)=O)c(C)c1.

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

The InChIKey is FKFFRCLDUWSEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN5O6S/c1-20-13-14-27(21(2)17-20)44-16-8-15-38-31(35-25-11-6-7-12-28(25)45(38,42)43)30(32(41)36-24-10-5-4-9-23(24)33)37-19-34-26(22(37)3)18-29(39)40/h4-7,9-14,17,19,30H,8,15-16,18H2,1-3H3,(H,36,41)(H,39,40).

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

2-[1-[2-(2-chloroanilino)-1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoethyl]-5-methylimidazol-4-yl]acetic acid has a molecular weight of 650.16 g/mol, XLogP of 5.47, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(2-chloroanilino)-1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-oxoethyl]-5-methylimidazol-4-yl]acetic acid is sourced from PubChem (CID 20722315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).