4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

C23H19N3O3S — CID 40508445

About 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 40508445) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 40508445
• Molecular Formula: C23H19N3O3S
• Molecular Weight: 417.49 g/mol
• Exact Mass: 417.11
• IUPAC Name: 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: C#CCn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2cc(CC)ccc21
• InChI: InChI=1S/C23H19N3O3S/c1-3-13-25-18-10-5-15(4-2)14-19(18)30-23(25)24-22(29)16-6-8-17(9-7-16)26-20(27)11-12-21(26)28/h1,5-10,14H,4,11-13H2,2H3/b24-23-
• InChIKey: YYDAGGZWRQSUKH-VHXPQNKSSA-N
• XLogP: 3.29
• TPSA: 71.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.49
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 40508445) is 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2cc(CC)ccc21.

What is the InChIKey of 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?

The InChIKey is YYDAGGZWRQSUKH-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H19N3O3S/c1-3-13-25-18-10-5-15(4-2)14-19(18)30-23(25)24-22(29)16-6-8-17(9-7-16)26-20(27)11-12-21(26)28/h1,5-10,14H,4,11-13H2,2H3/b24-23-.

What are the key properties of 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?

4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 417.49 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 40508445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).