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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 110771593
N-cyclopentyl-2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 110771581
1-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea
CID 115169162
6-[2-(hydroxymethyl)butyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 116930804
4-[2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetyl]piperazine-1-carbaldehyde
CID 110771595
2-methyl-6-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 110771620
6-(3-amino-2-methylpropyl)-2-methyl-4H-1,4-benzothiazin-3-one
CID 116924753
ethyl 4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate
CID 7780126
6-[(hydrazinylmethylamino)methyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 115260828
6-[2-(aminomethylamino)ethyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 115226094
2-methyl-6-[[methyl(propan-2-yl)amino]methyl]-4H-1,4-benzothiazin-3-one
CID 117044059
2,2-dimethyl-3-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)propanenitrile
CID 116927683

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).