methyl 3-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6-ethoxy-1,3-benzothiazol-3-yl]propanoate

C18H20N2O6S — CID 8612579

About methyl 3-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6-ethoxy-1,3-benzothiazol-3-yl]propanoate

methyl 3-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6-ethoxy-1,3-benzothiazol-3-yl]propanoate (PubChem CID 8612579) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is methyl 3-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6-ethoxy-1,3-benzothiazol-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6-ethoxy-1,3-benzothiazol-3-yl]propanoate
• PubChem CID: 8612579
• Molecular Formula: C18H20N2O6S
• Molecular Weight: 392.43 g/mol
• Exact Mass: 392.10
• IUPAC Name: methyl 3-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6-ethoxy-1,3-benzothiazol-3-yl]propanoate
• SMILES: CCOc1ccc2c(c1)s/c(=N\C(=O)C1=COCCO1)n2CCC(=O)OC
• InChI: InChI=1S/C18H20N2O6S/c1-3-25-12-4-5-13-15(10-12)27-18(20(13)7-6-16(21)23-2)19-17(22)14-11-24-8-9-26-14/h4-5,10-11H,3,6-9H2,1-2H3/b19-18-
• InChIKey: IAWKCLWEMRWIGJ-HNENSFHCSA-N
• XLogP: 1.98
• TPSA: 88.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.43
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 3-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6-ethoxy-1,3-benzothiazol-3-yl]propanoate (CID 8612579) is methyl 3-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6-ethoxy-1,3-benzothiazol-3-yl]propanoate.

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

The canonical SMILES for methyl 3-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6-ethoxy-1,3-benzothiazol-3-yl]propanoate is CCOc1ccc2c(c1)s/c(=N\C(=O)C1=COCCO1)n2CCC(=O)OC.

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

The InChIKey is IAWKCLWEMRWIGJ-HNENSFHCSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-3-25-12-4-5-13-15(10-12)27-18(20(13)7-6-16(21)23-2)19-17(22)14-11-24-8-9-26-14/h4-5,10-11H,3,6-9H2,1-2H3/b19-18-.

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

methyl 3-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6-ethoxy-1,3-benzothiazol-3-yl]propanoate has a molecular weight of 392.43 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6-ethoxy-1,3-benzothiazol-3-yl]propanoate is sourced from PubChem (CID 8612579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).