ethyl 3-[2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate

C20H21N3O7S — CID 41136395

About ethyl 3-[2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate

ethyl 3-[2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate (PubChem CID 41136395) has the molecular formula C20H21N3O7S and a molecular weight of 447.47 g/mol. Its IUPAC name is ethyl 3-[2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
• PubChem CID: 41136395
• Molecular Formula: C20H21N3O7S
• Molecular Weight: 447.47 g/mol
• Exact Mass: 447.11
• IUPAC Name: ethyl 3-[2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
• SMILES: CCOC(=O)CCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C20H21N3O7S/c1-2-28-19(27)5-6-22-12-9-13-14(30-8-7-29-13)10-15(12)31-20(22)21-16(24)11-23-17(25)3-4-18(23)26/h9-10H,2-8,11H2,1H3/b21-20-
• InChIKey: GHFRVWDVSXRKSE-MRCUWXFGSA-N
• XLogP: 1.00
• TPSA: 116.50 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.47
LogP ≤ 5	1.00
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 3-[2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate?

The IUPAC name of ethyl 3-[2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate (CID 41136395) is ethyl 3-[2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate.

What is the SMILES notation for ethyl 3-[2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate?

The canonical SMILES for ethyl 3-[2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate is CCOC(=O)CCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cc3c(cc21)OCCO3.

What is the InChIKey of ethyl 3-[2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate?

The InChIKey is GHFRVWDVSXRKSE-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H21N3O7S/c1-2-28-19(27)5-6-22-12-9-13-14(30-8-7-29-13)10-15(12)31-20(22)21-16(24)11-23-17(25)3-4-18(23)26/h9-10H,2-8,11H2,1H3/b21-20-.

What are the key properties of ethyl 3-[2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate?

ethyl 3-[2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate has a molecular weight of 447.47 g/mol, XLogP of 1.00, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate is sourced from PubChem (CID 41136395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).