ethyl 2-(7-methyl-3-oxo-4H-1,4-benzothiazin-2-yl)acetate

C13H15NO3S — CID 10333090

IUPACethyl 2-(7-methyl-3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCCOC(=O)CC1Sc2cc(C)ccc2NC1=O
InChIInChI=1S/C13H15NO3S/c1-3-17-12(15)7-11-13(16)14-9-5-4-8(2)6-10(9)18-11/h4-6,11H,3,7H2,1-2H3,(H,14,16)
InChIKeyGIFCYCXJTXGCNL-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.36
Rot. Bonds3

About ethyl 2-(7-methyl-3-oxo-4H-1,4-benzothiazin-2-yl)acetate

ethyl 2-(7-methyl-3-oxo-4H-1,4-benzothiazin-2-yl)acetate (PubChem CID 10333090) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is ethyl 2-(7-methyl-3-oxo-4H-1,4-benzothiazin-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(7-methyl-3-oxo-4H-1,4-benzothiazin-2-yl)acetate
PubChem CID10333090
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Nameethyl 2-(7-methyl-3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCCOC(=O)CC1Sc2cc(C)ccc2NC1=O
InChIInChI=1S/C13H15NO3S/c1-3-17-12(15)7-11-13(16)14-9-5-4-8(2)6-10(9)18-11/h4-6,11H,3,7H2,1-2H3,(H,14,16)
InChIKeyGIFCYCXJTXGCNL-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methylphenyl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276927
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 23102177
2-(3-methylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 42966957
ethyl 2-(2-oxo-1H-pyrido[2,3-b][1,4]thiazin-3-yl)acetate
CID 91926046
[2-(dimethylamino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607305
methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 718690
ethyl 2-(6,11-dihydrobenzo[c][1,5]benzothiazepin-6-yl)acetate
CID 11066499
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607024
[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607411
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 26201665
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7274381
2-[2-(4-methylphenyl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 5023549

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-methyl-3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The IUPAC name of ethyl 2-(7-methyl-3-oxo-4H-1,4-benzothiazin-2-yl)acetate (CID 10333090) is ethyl 2-(7-methyl-3-oxo-4H-1,4-benzothiazin-2-yl)acetate.
What is the SMILES notation for ethyl 2-(7-methyl-3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The canonical SMILES for ethyl 2-(7-methyl-3-oxo-4H-1,4-benzothiazin-2-yl)acetate is CCOC(=O)CC1Sc2cc(C)ccc2NC1=O.
What is the InChIKey of ethyl 2-(7-methyl-3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The InChIKey is GIFCYCXJTXGCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-3-17-12(15)7-11-13(16)14-9-5-4-8(2)6-10(9)18-11/h4-6,11H,3,7H2,1-2H3,(H,14,16).
What are the key properties of ethyl 2-(7-methyl-3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
ethyl 2-(7-methyl-3-oxo-4H-1,4-benzothiazin-2-yl)acetate has a molecular weight of 265.33 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-methyl-3-oxo-4H-1,4-benzothiazin-2-yl)acetate is sourced from PubChem (CID 10333090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).