methyl 3-methyl-2-(1,1,4-trioxo-3H-1λ6,2-benzothiazin-2-yl)butanoate

C14H17NO5S — CID 24867891

IUPACmethyl 3-methyl-2-(1,1,4-trioxo-3H-1λ6,2-benzothiazin-2-yl)butanoate
SMILESCOC(=O)C(C(C)C)N1CC(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C14H17NO5S/c1-9(2)13(14(17)20-3)15-8-11(16)10-6-4-5-7-12(10)21(15,18)19/h4-7,9,13H,8H2,1-3H3
InChIKeyZOOBAQLFUMTQNF-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.07
Rot. Bonds3

About methyl 3-methyl-2-(1,1,4-trioxo-3H-1λ6,2-benzothiazin-2-yl)butanoate

methyl 3-methyl-2-(1,1,4-trioxo-3H-1λ6,2-benzothiazin-2-yl)butanoate (PubChem CID 24867891) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is methyl 3-methyl-2-(1,1,4-trioxo-3H-1λ6,2-benzothiazin-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(1,1,4-trioxo-3H-1λ6,2-benzothiazin-2-yl)butanoate
PubChem CID24867891
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Namemethyl 3-methyl-2-(1,1,4-trioxo-3H-1λ6,2-benzothiazin-2-yl)butanoate
SMILESCOC(=O)C(C(C)C)N1CC(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C14H17NO5S/c1-9(2)13(14(17)20-3)15-8-11(16)10-6-4-5-7-12(10)21(15,18)19/h4-7,9,13H,8H2,1-3H3
InChIKeyZOOBAQLFUMTQNF-UHFFFAOYSA-N
XLogP1.07
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(1,1,4-trioxo-3H-1λ6,2-benzothiazin-2-yl)butanoate?
The IUPAC name of methyl 3-methyl-2-(1,1,4-trioxo-3H-1λ6,2-benzothiazin-2-yl)butanoate (CID 24867891) is methyl 3-methyl-2-(1,1,4-trioxo-3H-1λ6,2-benzothiazin-2-yl)butanoate.
What is the SMILES notation for methyl 3-methyl-2-(1,1,4-trioxo-3H-1λ6,2-benzothiazin-2-yl)butanoate?
The canonical SMILES for methyl 3-methyl-2-(1,1,4-trioxo-3H-1λ6,2-benzothiazin-2-yl)butanoate is COC(=O)C(C(C)C)N1CC(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of methyl 3-methyl-2-(1,1,4-trioxo-3H-1λ6,2-benzothiazin-2-yl)butanoate?
The InChIKey is ZOOBAQLFUMTQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-9(2)13(14(17)20-3)15-8-11(16)10-6-4-5-7-12(10)21(15,18)19/h4-7,9,13H,8H2,1-3H3.
What are the key properties of methyl 3-methyl-2-(1,1,4-trioxo-3H-1λ6,2-benzothiazin-2-yl)butanoate?
methyl 3-methyl-2-(1,1,4-trioxo-3H-1λ6,2-benzothiazin-2-yl)butanoate has a molecular weight of 311.36 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(1,1,4-trioxo-3H-1λ6,2-benzothiazin-2-yl)butanoate is sourced from PubChem (CID 24867891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).