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

C18H19N3O7S2 — CID 4258450

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

ethyl 2-[2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 4258450) has the molecular formula C18H19N3O7S2 and a molecular weight of 453.50 g/mol. Its IUPAC name is ethyl 2-[2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 4258450
• Molecular Formula: C18H19N3O7S2
• Molecular Weight: 453.50 g/mol
• Exact Mass: 453.07
• IUPAC Name: ethyl 2-[2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cc(S(C)(=O)=O)ccc21
• InChI: InChI=1S/C18H19N3O7S2/c1-3-28-17(25)10-20-12-5-4-11(30(2,26)27)8-13(12)29-18(20)19-14(22)9-21-15(23)6-7-16(21)24/h4-5,8H,3,6-7,9-10H2,1-2H3/b19-18-
• InChIKey: BTRBTZAPLCGCGZ-HNENSFHCSA-N
• XLogP: 0.25
• TPSA: 132.18 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.50
LogP ≤ 5	0.25
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-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate (CID 4258450) is ethyl 2-[2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cc(S(C)(=O)=O)ccc21.

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

The InChIKey is BTRBTZAPLCGCGZ-HNENSFHCSA-N. The full InChI is InChI=1S/C18H19N3O7S2/c1-3-28-17(25)10-20-12-5-4-11(30(2,26)27)8-13(12)29-18(20)19-14(22)9-21-15(23)6-7-16(21)24/h4-5,8H,3,6-7,9-10H2,1-2H3/b19-18-.

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

ethyl 2-[2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 453.50 g/mol, XLogP of 0.25, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4258450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).