methyl 7-(trifluoromethyl)-2H-1,4-benzothiazine-2-carboxylate

C11H8F3NO2S — CID 57081993

IUPACmethyl 7-(trifluoromethyl)-2H-1,4-benzothiazine-2-carboxylate
SMILESCOC(=O)C1C=Nc2ccc(C(F)(F)F)cc2S1
InChIInChI=1S/C11H8F3NO2S/c1-17-10(16)9-5-15-7-3-2-6(11(12,13)14)4-8(7)18-9/h2-5,9H,1H3
InChIKeyOZJKJXKZNYJHEY-UHFFFAOYSA-N
MW275.25 g/mol
LogP3.06
Rot. Bonds1

About methyl 7-(trifluoromethyl)-2H-1,4-benzothiazine-2-carboxylate

methyl 7-(trifluoromethyl)-2H-1,4-benzothiazine-2-carboxylate (PubChem CID 57081993) has the molecular formula C11H8F3NO2S and a molecular weight of 275.25 g/mol. Its IUPAC name is methyl 7-(trifluoromethyl)-2H-1,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-(trifluoromethyl)-2H-1,4-benzothiazine-2-carboxylate
PubChem CID57081993
Molecular FormulaC11H8F3NO2S
Molecular Weight275.25 g/mol
Exact Mass275.02
IUPAC Namemethyl 7-(trifluoromethyl)-2H-1,4-benzothiazine-2-carboxylate
SMILESCOC(=O)C1C=Nc2ccc(C(F)(F)F)cc2S1
InChIInChI=1S/C11H8F3NO2S/c1-17-10(16)9-5-15-7-3-2-6(11(12,13)14)4-8(7)18-9/h2-5,9H,1H3
InChIKeyOZJKJXKZNYJHEY-UHFFFAOYSA-N
XLogP3.06
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-7-(trifluoromethyl)-2H-1,4-benzothiazine
CID 20072306
methyl 2-[2-sulfanyl-4-[(3Z)-6,6,6-trifluorohexa-1,3-dien-2-yl]phenyl]iminoacetate
CID 170147214
ethyl 3-methyl-6-(trifluoromethyl)-2H-1,4-benzothiazine-2-carboxylate
CID 170921187
2-(6-methyl-2H-1,4-benzothiazin-2-yl)acetic acid
CID 21535554
ethyl 2H-1,4-benzothiazine-2-carboxylate
CID 91457876
7-methyl-2H-1,4-benzothiazine
CID 143483428
methyl 2H-1,4-benzothiazine-2-carboxylate
CID 172704485
3,7-dimethyl-4H-1,4-benzothiazine-2-carboxylic acid 2-ethoxyethyl ester
CID 91896779

Frequently Asked Questions

What is the IUPAC name of methyl 7-(trifluoromethyl)-2H-1,4-benzothiazine-2-carboxylate?
The IUPAC name of methyl 7-(trifluoromethyl)-2H-1,4-benzothiazine-2-carboxylate (CID 57081993) is methyl 7-(trifluoromethyl)-2H-1,4-benzothiazine-2-carboxylate.
What is the SMILES notation for methyl 7-(trifluoromethyl)-2H-1,4-benzothiazine-2-carboxylate?
The canonical SMILES for methyl 7-(trifluoromethyl)-2H-1,4-benzothiazine-2-carboxylate is COC(=O)C1C=Nc2ccc(C(F)(F)F)cc2S1.
What is the InChIKey of methyl 7-(trifluoromethyl)-2H-1,4-benzothiazine-2-carboxylate?
The InChIKey is OZJKJXKZNYJHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO2S/c1-17-10(16)9-5-15-7-3-2-6(11(12,13)14)4-8(7)18-9/h2-5,9H,1H3.
What are the key properties of methyl 7-(trifluoromethyl)-2H-1,4-benzothiazine-2-carboxylate?
methyl 7-(trifluoromethyl)-2H-1,4-benzothiazine-2-carboxylate has a molecular weight of 275.25 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(trifluoromethyl)-2H-1,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 57081993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).