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

C24H21N3O7S — CID 41136228

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

ethyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate (PubChem CID 41136228) has the molecular formula C24H21N3O7S and a molecular weight of 495.51 g/mol. Its IUPAC name is ethyl 3-[2-[2-(1,3-dioxoisoindol-2-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-(1,3-dioxoisoindol-2-yl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
• PubChem CID: 41136228
• Molecular Formula: C24H21N3O7S
• Molecular Weight: 495.51 g/mol
• Exact Mass: 495.11
• IUPAC Name: ethyl 3-[2-[2-(1,3-dioxoisoindol-2-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)c3ccccc3C2=O)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C24H21N3O7S/c1-2-32-21(29)7-8-26-16-11-17-18(34-10-9-33-17)12-19(16)35-24(26)25-20(28)13-27-22(30)14-5-3-4-6-15(14)23(27)31/h3-6,11-12H,2,7-10,13H2,1H3/b25-24-
• InChIKey: WSCBSQHAIQSIGZ-IZHYLOQSSA-N
• XLogP: 2.15
• TPSA: 116.50 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.51
LogP ≤ 5	2.15
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-(1,3-dioxoisoindol-2-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-(1,3-dioxoisoindol-2-yl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate (CID 41136228) is ethyl 3-[2-[2-(1,3-dioxoisoindol-2-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-(1,3-dioxoisoindol-2-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-(1,3-dioxoisoindol-2-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)c3ccccc3C2=O)sc2cc3c(cc21)OCCO3.

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

The InChIKey is WSCBSQHAIQSIGZ-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H21N3O7S/c1-2-32-21(29)7-8-26-16-11-17-18(34-10-9-33-17)12-19(16)35-24(26)25-20(28)13-27-22(30)14-5-3-4-6-15(14)23(27)31/h3-6,11-12H,2,7-10,13H2,1H3/b25-24-.

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

ethyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate has a molecular weight of 495.51 g/mol, XLogP of 2.15, 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-(1,3-dioxoisoindol-2-yl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate is sourced from PubChem (CID 41136228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).