ethyl 2-[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate

C24H23N3O5S — CID 40996802

About ethyl 2-[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 40996802) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is ethyl 2-[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 40996802
• Molecular Formula: C24H23N3O5S
• Molecular Weight: 465.53 g/mol
• Exact Mass: 465.14
• IUPAC Name: ethyl 2-[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2cc(CC)ccc21
• InChI: InChI=1S/C24H23N3O5S/c1-3-15-8-9-18-19(12-15)33-24(26(18)14-22(30)32-4-2)25-23(31)16-6-5-7-17(13-16)27-20(28)10-11-21(27)29/h5-9,12-13H,3-4,10-11,14H2,1-2H3/b25-24-
• InChIKey: RFPRYKNCNWSKSC-IZHYLOQSSA-N
• XLogP: 3.22
• TPSA: 98.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate (CID 40996802) is ethyl 2-[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2cc(CC)ccc21.

What is the InChIKey of ethyl 2-[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate?

The InChIKey is RFPRYKNCNWSKSC-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-3-15-8-9-18-19(12-15)33-24(26(18)14-22(30)32-4-2)25-23(31)16-6-5-7-17(13-16)27-20(28)10-11-21(27)29/h5-9,12-13H,3-4,10-11,14H2,1-2H3/b25-24-.

What are the key properties of ethyl 2-[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 465.53 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-6-ethyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 40996802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).