methyl 2-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate

C17H16N2O7S — CID 40508665

About methyl 2-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate

methyl 2-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (PubChem CID 40508665) has the molecular formula C17H16N2O7S and a molecular weight of 392.39 g/mol. Its IUPAC name is methyl 2-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• PubChem CID: 40508665
• Molecular Formula: C17H16N2O7S
• Molecular Weight: 392.39 g/mol
• Exact Mass: 392.07
• IUPAC Name: methyl 2-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)C2=COCCO2)sc2cc3c(cc21)OCCO3
• InChI: InChI=1S/C17H16N2O7S/c1-22-15(20)8-19-10-6-11-12(25-5-4-24-11)7-14(10)27-17(19)18-16(21)13-9-23-2-3-26-13/h6-7,9H,2-5,8H2,1H3/b18-17-
• InChIKey: YBLLXQKNEZLTFT-ZCXUNETKSA-N
• XLogP: 0.96
• TPSA: 97.58 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.39
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate (CID 40508665) is methyl 2-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)C2=COCCO2)sc2cc3c(cc21)OCCO3.

What is the InChIKey of methyl 2-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

The InChIKey is YBLLXQKNEZLTFT-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H16N2O7S/c1-22-15(20)8-19-10-6-11-12(25-5-4-24-11)7-14(10)27-17(19)18-16(21)13-9-23-2-3-26-13/h6-7,9H,2-5,8H2,1H3/b18-17-.

What are the key properties of methyl 2-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate?

methyl 2-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate has a molecular weight of 392.39 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate is sourced from PubChem (CID 40508665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).