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

C24H23N3O7S — CID 41092444

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

ethyl 2-[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate (PubChem CID 41092444) has the molecular formula C24H23N3O7S and a molecular weight of 497.53 g/mol. Its IUPAC name is ethyl 2-[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 41092444
• Molecular Formula: C24H23N3O7S
• Molecular Weight: 497.53 g/mol
• Exact Mass: 497.13
• IUPAC Name: ethyl 2-[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2cc(OC)c(OC)cc21
• InChI: InChI=1S/C24H23N3O7S/c1-4-34-22(30)13-26-16-11-17(32-2)18(33-3)12-19(16)35-24(26)25-23(31)14-6-5-7-15(10-14)27-20(28)8-9-21(27)29/h5-7,10-12H,4,8-9,13H2,1-3H3/b25-24-
• InChIKey: KZLCEDXRFKKMOL-IZHYLOQSSA-N
• XLogP: 2.68
• TPSA: 116.50 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.53
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	0
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 2-[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate (CID 41092444) is ethyl 2-[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2cc(OC)c(OC)cc21.

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

The InChIKey is KZLCEDXRFKKMOL-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H23N3O7S/c1-4-34-22(30)13-26-16-11-17(32-2)18(33-3)12-19(16)35-24(26)25-23(31)14-6-5-7-15(10-14)27-20(28)8-9-21(27)29/h5-7,10-12H,4,8-9,13H2,1-3H3/b25-24-.

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

ethyl 2-[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate has a molecular weight of 497.53 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[3-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41092444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).