ethyl 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetate

C13H15NO3S — CID 116932089

IUPACethyl 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetate
SMILESCCOC(=O)Cc1ccc2c(c1)NC(=O)C(C)S2
InChIInChI=1S/C13H15NO3S/c1-3-17-12(15)7-9-4-5-11-10(6-9)14-13(16)8(2)18-11/h4-6,8H,3,7H2,1-2H3,(H,14,16)
InChIKeyLBRQXUUZUAUWMT-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.22
Rot. Bonds3

About ethyl 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetate

ethyl 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetate (PubChem CID 116932089) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is ethyl 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetate
PubChem CID116932089
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Nameethyl 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetate
SMILESCCOC(=O)Cc1ccc2c(c1)NC(=O)C(C)S2
InChIInChI=1S/C13H15NO3S/c1-3-17-12(15)7-9-4-5-11-10(6-9)14-13(16)8(2)18-11/h4-6,8H,3,7H2,1-2H3,(H,14,16)
InChIKeyLBRQXUUZUAUWMT-UHFFFAOYSA-N
XLogP2.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetate?
The IUPAC name of ethyl 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetate (CID 116932089) is ethyl 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetate.
What is the SMILES notation for ethyl 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetate?
The canonical SMILES for ethyl 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetate is CCOC(=O)Cc1ccc2c(c1)NC(=O)C(C)S2.
What is the InChIKey of ethyl 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetate?
The InChIKey is LBRQXUUZUAUWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-3-17-12(15)7-9-4-5-11-10(6-9)14-13(16)8(2)18-11/h4-6,8H,3,7H2,1-2H3,(H,14,16).
What are the key properties of ethyl 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetate?
ethyl 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetate has a molecular weight of 265.33 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetate is sourced from PubChem (CID 116932089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).