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

C23H18N2O7S — CID 41006656

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

ethyl 2-[2-(4-oxochromene-3-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (PubChem CID 41006656) has the molecular formula C23H18N2O7S and a molecular weight of 466.47 g/mol. Its IUPAC name is ethyl 2-[2-(4-oxochromene-3-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-(4-oxochromene-3-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• PubChem CID: 41006656
• Molecular Formula: C23H18N2O7S
• Molecular Weight: 466.47 g/mol
• Exact Mass: 466.08
• IUPAC Name: ethyl 2-[2-(4-oxochromene-3-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2coc3ccccc3c2=O)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C23H18N2O7S/c1-2-29-20(26)11-25-15-9-17-18(31-8-7-30-17)10-19(15)33-23(25)24-22(28)14-12-32-16-6-4-3-5-13(16)21(14)27/h3-6,9-10,12H,2,7-8,11H2,1H3/b24-23-
• InChIKey: CGDNIIFMAVJVPK-VHXPQNKSSA-N
• XLogP: 2.88
• TPSA: 109.33 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.47
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-(4-oxochromene-3-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (CID 41006656) is ethyl 2-[2-(4-oxochromene-3-carbonyl)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-(4-oxochromene-3-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[2-(4-oxochromene-3-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2coc3ccccc3c2=O)sc2cc3c(cc21)OCCO3.

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

The InChIKey is CGDNIIFMAVJVPK-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H18N2O7S/c1-2-29-20(26)11-25-15-9-17-18(31-8-7-30-17)10-19(15)33-23(25)24-22(28)14-12-32-16-6-4-3-5-13(16)21(14)27/h3-6,9-10,12H,2,7-8,11H2,1H3/b24-23-.

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

ethyl 2-[2-(4-oxochromene-3-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate has a molecular weight of 466.47 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-(4-oxochromene-3-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is sourced from PubChem (CID 41006656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).