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

C22H17N3O4S — CID 2151391

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

3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 2151391) has the molecular formula C22H17N3O4S and a molecular weight of 419.46 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 2151391
• Molecular Formula: C22H17N3O4S
• Molecular Weight: 419.46 g/mol
• Exact Mass: 419.09
• IUPAC Name: 3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: C#CCn1/c(=N/C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2cccc(OC)c21
• InChI: InChI=1S/C22H17N3O4S/c1-3-12-24-20-16(29-2)8-5-9-17(20)30-22(24)23-21(28)14-6-4-7-15(13-14)25-18(26)10-11-19(25)27/h1,4-9,13H,10-12H2,2H3/b23-22-
• InChIKey: IXKFEAGFGCYQJY-FCQUAONHSA-N
• XLogP: 2.74
• TPSA: 80.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.46
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 2151391) is 3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

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

The canonical SMILES for 3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2cccc(OC)c21.

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

The InChIKey is IXKFEAGFGCYQJY-FCQUAONHSA-N. The full InChI is InChI=1S/C22H17N3O4S/c1-3-12-24-20-16(29-2)8-5-9-17(20)30-22(24)23-21(28)14-6-4-7-15(13-14)25-18(26)10-11-19(25)27/h1,4-9,13H,10-12H2,2H3/b23-22-.

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

3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 419.46 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 2151391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).