4-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide

C21H20N4O6S2 — CID 3663511

About 4-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide

4-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 3663511) has the molecular formula C21H20N4O6S2 and a molecular weight of 488.55 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 4-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide
• PubChem CID: 3663511
• Molecular Formula: C21H20N4O6S2
• Molecular Weight: 488.55 g/mol
• Exact Mass: 488.08
• IUPAC Name: 4-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide
• SMILES: COCCn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2cc(S(N)(=O)=O)ccc21
• InChI: InChI=1S/C21H20N4O6S2/c1-31-11-10-24-16-7-6-15(33(22,29)30)12-17(16)32-21(24)23-20(28)13-2-4-14(5-3-13)25-18(26)8-9-19(25)27/h2-7,12H,8-11H2,1H3,(H2,22,29,30)/b23-21-
• InChIKey: FFLIVLMGUHIQPO-LNVKXUELSA-N
• XLogP: 1.39
• TPSA: 141.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.55
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide?

The IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide (CID 3663511) is 4-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide.

What is the SMILES notation for 4-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide?

The canonical SMILES for 4-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide is COCCn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2cc(S(N)(=O)=O)ccc21.

What is the InChIKey of 4-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide?

The InChIKey is FFLIVLMGUHIQPO-LNVKXUELSA-N. The full InChI is InChI=1S/C21H20N4O6S2/c1-31-11-10-24-16-7-6-15(33(22,29)30)12-17(16)32-21(24)23-20(28)13-2-4-14(5-3-13)25-18(26)8-9-19(25)27/h2-7,12H,8-11H2,1H3,(H2,22,29,30)/b23-21-.

What are the key properties of 4-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide?

4-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 488.55 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 3663511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).