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

C17H20N2O5S — CID 40508627

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

methyl 2-(2-pentanoylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl)acetate (PubChem CID 40508627) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is methyl 2-(2-pentanoylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl)acetate.

Molecular Properties

• Compound Name: methyl 2-(2-pentanoylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl)acetate
• PubChem CID: 40508627
• Molecular Formula: C17H20N2O5S
• Molecular Weight: 364.42 g/mol
• Exact Mass: 364.11
• IUPAC Name: methyl 2-(2-pentanoylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl)acetate
• SMILES: CCCCC(=O)/N=c1\sc2cc3c(cc2n1CC(=O)OC)OCCO3
• InChI: InChI=1S/C17H20N2O5S/c1-3-4-5-15(20)18-17-19(10-16(21)22-2)11-8-12-13(9-14(11)25-17)24-7-6-23-12/h8-9H,3-7,10H2,1-2H3/b18-17-
• InChIKey: FZFHJQNRSJDREV-ZCXUNETKSA-N
• XLogP: 2.26
• TPSA: 79.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.42
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 2-(2-pentanoylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl)acetate (CID 40508627) is methyl 2-(2-pentanoylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl)acetate.

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

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

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

The InChIKey is FZFHJQNRSJDREV-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-3-4-5-15(20)18-17-19(10-16(21)22-2)11-8-12-13(9-14(11)25-17)24-7-6-23-12/h8-9H,3-7,10H2,1-2H3/b18-17-.

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

methyl 2-(2-pentanoylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl)acetate has a molecular weight of 364.42 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(2-pentanoylimino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl)acetate is sourced from PubChem (CID 40508627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).