methyl 2-(2-amino-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl)acetate

C13H14N2O4S — CID 175708687

IUPACmethyl 2-(2-amino-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl)acetate
SMILESCOC(=O)CC1COc2c(cc(C)c3nc(N)sc23)O1
InChIInChI=1S/C13H14N2O4S/c1-6-3-8-11(12-10(6)15-13(14)20-12)18-5-7(19-8)4-9(16)17-2/h3,7H,4-5H2,1-2H3,(H2,14,15)
InChIKeyNCZRESHAVVKGKM-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.89
Rot. Bonds2

About methyl 2-(2-amino-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl)acetate

methyl 2-(2-amino-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl)acetate (PubChem CID 175708687) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is methyl 2-(2-amino-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-amino-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl)acetate
PubChem CID175708687
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Namemethyl 2-(2-amino-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl)acetate
SMILESCOC(=O)CC1COc2c(cc(C)c3nc(N)sc23)O1
InChIInChI=1S/C13H14N2O4S/c1-6-3-8-11(12-10(6)15-13(14)20-12)18-5-7(19-8)4-9(16)17-2/h3,7H,4-5H2,1-2H3,(H2,14,15)
InChIKeyNCZRESHAVVKGKM-UHFFFAOYSA-N
XLogP1.89
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-(2-amino-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-amino-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl)acetate?
The IUPAC name of methyl 2-(2-amino-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl)acetate (CID 175708687) is methyl 2-(2-amino-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl)acetate.
What is the SMILES notation for methyl 2-(2-amino-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl)acetate?
The canonical SMILES for methyl 2-(2-amino-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl)acetate is COC(=O)CC1COc2c(cc(C)c3nc(N)sc23)O1.
What is the InChIKey of methyl 2-(2-amino-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl)acetate?
The InChIKey is NCZRESHAVVKGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-6-3-8-11(12-10(6)15-13(14)20-12)18-5-7(19-8)4-9(16)17-2/h3,7H,4-5H2,1-2H3,(H2,14,15).
What are the key properties of methyl 2-(2-amino-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl)acetate?
methyl 2-(2-amino-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl)acetate has a molecular weight of 294.33 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-amino-4-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzothiazol-7-yl)acetate is sourced from PubChem (CID 175708687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).