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

C28H26N2O5S — CID 41136331

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

ethyl 3-[2-(2,2-diphenylacetyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate (PubChem CID 41136331) has the molecular formula C28H26N2O5S and a molecular weight of 502.59 g/mol. Its IUPAC name is ethyl 3-[2-(2,2-diphenylacetyl)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-diphenylacetyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
• PubChem CID: 41136331
• Molecular Formula: C28H26N2O5S
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.16
• IUPAC Name: ethyl 3-[2-(2,2-diphenylacetyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
• SMILES: CCOC(=O)CCn1/c(=N/C(=O)C(c2ccccc2)c2ccccc2)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C28H26N2O5S/c1-2-33-25(31)13-14-30-21-17-22-23(35-16-15-34-22)18-24(21)36-28(30)29-27(32)26(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,17-18,26H,2,13-16H2,1H3/b29-28-
• InChIKey: WOTXFXGAOMVRLY-ZIADKAODSA-N
• XLogP: 4.69
• TPSA: 79.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2,2-diphenylacetyl)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-diphenylacetyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate (CID 41136331) is ethyl 3-[2-(2,2-diphenylacetyl)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-diphenylacetyl)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-diphenylacetyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate is CCOC(=O)CCn1/c(=N/C(=O)C(c2ccccc2)c2ccccc2)sc2cc3c(cc21)OCCO3.

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

The InChIKey is WOTXFXGAOMVRLY-ZIADKAODSA-N. The full InChI is InChI=1S/C28H26N2O5S/c1-2-33-25(31)13-14-30-21-17-22-23(35-16-15-34-22)18-24(21)36-28(30)29-27(32)26(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,17-18,26H,2,13-16H2,1H3/b29-28-.

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

ethyl 3-[2-(2,2-diphenylacetyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate has a molecular weight of 502.59 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-(2,2-diphenylacetyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate is sourced from PubChem (CID 41136331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).