ethyl 2-(2-propanoylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl)acetate

C16H18N2O5S — CID 40508620

About ethyl 2-(2-propanoylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl)acetate

ethyl 2-(2-propanoylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl)acetate (PubChem CID 40508620) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is ethyl 2-(2-propanoylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl)acetate.

Molecular Properties

• Compound Name: ethyl 2-(2-propanoylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl)acetate
• PubChem CID: 40508620
• Molecular Formula: C16H18N2O5S
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.09
• IUPAC Name: ethyl 2-(2-propanoylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl)acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)CC)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C16H18N2O5S/c1-3-14(19)17-16-18(9-15(20)21-4-2)10-7-11-12(8-13(10)24-16)23-6-5-22-11/h7-8H,3-6,9H2,1-2H3/b17-16-
• InChIKey: LPNLEZZFMDEUJE-MSUUIHNZSA-N
• XLogP: 1.87
• TPSA: 79.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.40
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-propanoylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl)acetate?

The IUPAC name of ethyl 2-(2-propanoylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl)acetate (CID 40508620) is ethyl 2-(2-propanoylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl)acetate.

What is the SMILES notation for ethyl 2-(2-propanoylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl)acetate?

The canonical SMILES for ethyl 2-(2-propanoylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl)acetate is CCOC(=O)Cn1/c(=N/C(=O)CC)sc2cc3c(cc21)OCCO3.

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

The InChIKey is LPNLEZZFMDEUJE-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-3-14(19)17-16-18(9-15(20)21-4-2)10-7-11-12(8-13(10)24-16)23-6-5-22-11/h7-8H,3-6,9H2,1-2H3/b17-16-.

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

ethyl 2-(2-propanoylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl)acetate has a molecular weight of 350.40 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(2-propanoylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl)acetate is sourced from PubChem (CID 40508620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).