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

C20H16Cl2N2O5S — CID 40997441

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

ethyl 2-[2-(2,4-dichlorobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (PubChem CID 40997441) has the molecular formula C20H16Cl2N2O5S and a molecular weight of 467.33 g/mol. Its IUPAC name is ethyl 2-[2-(2,4-dichlorobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-(2,4-dichlorobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• PubChem CID: 40997441
• Molecular Formula: C20H16Cl2N2O5S
• Molecular Weight: 467.33 g/mol
• Exact Mass: 466.02
• IUPAC Name: ethyl 2-[2-(2,4-dichlorobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2ccc(Cl)cc2Cl)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C20H16Cl2N2O5S/c1-2-27-18(25)10-24-14-8-15-16(29-6-5-28-15)9-17(14)30-20(24)23-19(26)12-4-3-11(21)7-13(12)22/h3-4,7-9H,2,5-6,10H2,1H3/b23-20-
• InChIKey: PYBDSXYFOHAAJJ-ATJXCDBQSA-N
• XLogP: 4.09
• TPSA: 79.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.33
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-(2,4-dichlorobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (CID 40997441) is ethyl 2-[2-(2,4-dichlorobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-(2,4-dichlorobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(Cl)cc2Cl)sc2cc3c(cc21)OCCO3.

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

The InChIKey is PYBDSXYFOHAAJJ-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H16Cl2N2O5S/c1-2-27-18(25)10-24-14-8-15-16(29-6-5-28-15)9-17(14)30-20(24)23-19(26)12-4-3-11(21)7-13(12)22/h3-4,7-9H,2,5-6,10H2,1H3/b23-20-.

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

ethyl 2-[2-(2,4-dichlorobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate has a molecular weight of 467.33 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-(2,4-dichlorobenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is sourced from PubChem (CID 40997441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).