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

C15H16N2O5S — CID 40508619

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

methyl 2-(2-propanoylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl)acetate (PubChem CID 40508619) has the molecular formula C15H16N2O5S and a molecular weight of 336.37 g/mol. Its IUPAC name is methyl 2-(2-propanoylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl)acetate.

Molecular Properties

• Compound Name: methyl 2-(2-propanoylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl)acetate
• PubChem CID: 40508619
• Molecular Formula: C15H16N2O5S
• Molecular Weight: 336.37 g/mol
• Exact Mass: 336.08
• IUPAC Name: methyl 2-(2-propanoylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl)acetate
• SMILES: CCC(=O)/N=c1\sc2cc3c(cc2n1CC(=O)OC)OCCO3
• InChI: InChI=1S/C15H16N2O5S/c1-3-13(18)16-15-17(8-14(19)20-2)9-6-10-11(7-12(9)23-15)22-5-4-21-10/h6-7H,3-5,8H2,1-2H3/b16-15-
• InChIKey: CMOZHCDRGOWJOO-NXVVXOECSA-N
• XLogP: 1.48
• TPSA: 79.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.37
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 2-(2-propanoylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl)acetate (CID 40508619) is methyl 2-(2-propanoylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl)acetate.

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

The canonical SMILES for methyl 2-(2-propanoylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl)acetate is CCC(=O)/N=c1\sc2cc3c(cc2n1CC(=O)OC)OCCO3.

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

The InChIKey is CMOZHCDRGOWJOO-NXVVXOECSA-N. The full InChI is InChI=1S/C15H16N2O5S/c1-3-13(18)16-15-17(8-14(19)20-2)9-6-10-11(7-12(9)23-15)22-5-4-21-10/h6-7H,3-5,8H2,1-2H3/b16-15-.

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

methyl 2-(2-propanoylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl)acetate has a molecular weight of 336.37 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(2-propanoylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl)acetate is sourced from PubChem (CID 40508619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).