ethyl 3-methyl-6-(trifluoromethyl)-2H-1,4-benzothiazine-2-carboxylate

C13H12F3NO2S — CID 170921187

IUPACethyl 3-methyl-6-(trifluoromethyl)-2H-1,4-benzothiazine-2-carboxylate
SMILESCCOC(=O)C1Sc2ccc(C(F)(F)F)cc2N=C1C
InChIInChI=1S/C13H12F3NO2S/c1-3-19-12(18)11-7(2)17-9-6-8(13(14,15)16)4-5-10(9)20-11/h4-6,11H,3H2,1-2H3
InChIKeyRZAHYNRYNMIQBF-UHFFFAOYSA-N
MW303.31 g/mol
LogP3.84
Rot. Bonds2

About ethyl 3-methyl-6-(trifluoromethyl)-2H-1,4-benzothiazine-2-carboxylate

ethyl 3-methyl-6-(trifluoromethyl)-2H-1,4-benzothiazine-2-carboxylate (PubChem CID 170921187) has the molecular formula C13H12F3NO2S and a molecular weight of 303.31 g/mol. Its IUPAC name is ethyl 3-methyl-6-(trifluoromethyl)-2H-1,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-6-(trifluoromethyl)-2H-1,4-benzothiazine-2-carboxylate
PubChem CID170921187
Molecular FormulaC13H12F3NO2S
Molecular Weight303.31 g/mol
Exact Mass303.05
IUPAC Nameethyl 3-methyl-6-(trifluoromethyl)-2H-1,4-benzothiazine-2-carboxylate
SMILESCCOC(=O)C1Sc2ccc(C(F)(F)F)cc2N=C1C
InChIInChI=1S/C13H12F3NO2S/c1-3-19-12(18)11-7(2)17-9-6-8(13(14,15)16)4-5-10(9)20-11/h4-6,11H,3H2,1-2H3
InChIKeyRZAHYNRYNMIQBF-UHFFFAOYSA-N
XLogP3.84
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2H-1,4-benzothiazin-3-yl)acetate
CID 365879
ethyl (2E)-2-(2H-1,4-benzothiazin-3-yl)-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 84972990
Ethyl 3-methyl-2H-1,4-benzothiazine-2-carboxylate
CID 365857
benzyl 3-methyl-6-(trifluoromethyl)-2H-1,4-benzothiazine-2-carboxylate
CID 145920291
5-methoxy-8-(trifluoromethyl)-3,4-dihydro-2H-1,6-benzothiazocine
CID 20072338
methyl 7-(trifluoromethyl)-2H-1,4-benzothiazine-2-carboxylate
CID 57081993
1,4-Dimethyl-8-(trifluoromethyl)phenothiazin-3-one
CID 86268645
Ethyl 4-methylsulfanyl-3-[3-(trifluoromethyl)phenyl]iminobutanoate
CID 90868852
2,3-dimethyl-6-(trifluoromethyl)-2H-1,4-benzothiazine
CID 91193396
6-Methyl-3-[7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]pyran-2-one
CID 142092738
Methyl 3-methyl-2-(3-methylbut-2-enyl)-1,4-benzothiazine-2-carboxylate
CID 15104210
3-[2-Amino-4-(trifluoromethyl)phenyl]sulfanyloxolan-2-one
CID 43134948

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-6-(trifluoromethyl)-2H-1,4-benzothiazine-2-carboxylate?
The IUPAC name of ethyl 3-methyl-6-(trifluoromethyl)-2H-1,4-benzothiazine-2-carboxylate (CID 170921187) is ethyl 3-methyl-6-(trifluoromethyl)-2H-1,4-benzothiazine-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-6-(trifluoromethyl)-2H-1,4-benzothiazine-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-6-(trifluoromethyl)-2H-1,4-benzothiazine-2-carboxylate is CCOC(=O)C1Sc2ccc(C(F)(F)F)cc2N=C1C.
What is the InChIKey of ethyl 3-methyl-6-(trifluoromethyl)-2H-1,4-benzothiazine-2-carboxylate?
The InChIKey is RZAHYNRYNMIQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2S/c1-3-19-12(18)11-7(2)17-9-6-8(13(14,15)16)4-5-10(9)20-11/h4-6,11H,3H2,1-2H3.
What are the key properties of ethyl 3-methyl-6-(trifluoromethyl)-2H-1,4-benzothiazine-2-carboxylate?
ethyl 3-methyl-6-(trifluoromethyl)-2H-1,4-benzothiazine-2-carboxylate has a molecular weight of 303.31 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-6-(trifluoromethyl)-2H-1,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 170921187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).