ethyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate

C22H20N4O7S2 — CID 43983668

About ethyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate

ethyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate (PubChem CID 43983668) has the molecular formula C22H20N4O7S2 and a molecular weight of 516.56 g/mol. Its IUPAC name is ethyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
• PubChem CID: 43983668
• Molecular Formula: C22H20N4O7S2
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.08
• IUPAC Name: ethyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
• SMILES: CCOC(=O)CCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2cc(S(N)(=O)=O)ccc21
• InChI: InChI=1S/C22H20N4O7S2/c1-2-33-19(28)9-10-25-16-8-7-13(35(23,31)32)11-17(16)34-22(25)24-18(27)12-26-20(29)14-5-3-4-6-15(14)21(26)30/h3-8,11H,2,9-10,12H2,1H3,(H2,23,31,32)/b24-22-
• InChIKey: NVRIMVIJQDGLSP-GYHWCHFESA-N
• XLogP: 1.03
• TPSA: 158.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.56
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate?

The IUPAC name of ethyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate (CID 43983668) is ethyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate.

What is the SMILES notation for ethyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate?

The canonical SMILES for ethyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate is CCOC(=O)CCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2cc(S(N)(=O)=O)ccc21.

What is the InChIKey of ethyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate?

The InChIKey is NVRIMVIJQDGLSP-GYHWCHFESA-N. The full InChI is InChI=1S/C22H20N4O7S2/c1-2-33-19(28)9-10-25-16-8-7-13(35(23,31)32)11-17(16)34-22(25)24-18(27)12-26-20(29)14-5-3-4-6-15(14)21(26)30/h3-8,11H,2,9-10,12H2,1H3,(H2,23,31,32)/b24-22-.

What are the key properties of ethyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate?

ethyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate has a molecular weight of 516.56 g/mol, XLogP of 1.03, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate is sourced from PubChem (CID 43983668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).