ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate

C23H21N3O5S — CID 41204036

About ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 41204036) has the molecular formula C23H21N3O5S and a molecular weight of 451.50 g/mol. Its IUPAC name is ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 41204036
• Molecular Formula: C23H21N3O5S
• Molecular Weight: 451.50 g/mol
• Exact Mass: 451.12
• IUPAC Name: ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2cccc(C)c21
• InChI: InChI=1S/C23H21N3O5S/c1-3-31-20(29)13-25-21-14(2)5-4-6-17(21)32-23(25)24-22(30)15-7-9-16(10-8-15)26-18(27)11-12-19(26)28/h4-10H,3,11-13H2,1-2H3/b24-23-
• InChIKey: XCBQWBNXJMKANX-VHXPQNKSSA-N
• XLogP: 2.97
• TPSA: 98.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.50
LogP ≤ 5	2.97
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-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate (CID 41204036) is ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2cccc(C)c21.

What is the InChIKey of ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate?

The InChIKey is XCBQWBNXJMKANX-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H21N3O5S/c1-3-31-20(29)13-25-21-14(2)5-4-6-17(21)32-23(25)24-22(30)15-7-9-16(10-8-15)26-18(27)11-12-19(26)28/h4-10H,3,11-13H2,1-2H3/b24-23-.

What are the key properties of ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 451.50 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41204036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).