methyl 7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate

C11H10F3NO2S — CID 22735305

IUPACmethyl 7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate
SMILESCOC(=O)C1CNc2ccc(C(F)(F)F)cc2S1
InChIInChI=1S/C11H10F3NO2S/c1-17-10(16)9-5-15-7-3-2-6(11(12,13)14)4-8(7)18-9/h2-4,9,15H,5H2,1H3
InChIKeyOEDUESLHJMZLLV-UHFFFAOYSA-N
MW277.27 g/mol
LogP2.76
Rot. Bonds1

About methyl 7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate

methyl 7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate (PubChem CID 22735305) has the molecular formula C11H10F3NO2S and a molecular weight of 277.27 g/mol. Its IUPAC name is methyl 7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate
PubChem CID22735305
Molecular FormulaC11H10F3NO2S
Molecular Weight277.27 g/mol
Exact Mass277.04
IUPAC Namemethyl 7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate
SMILESCOC(=O)C1CNc2ccc(C(F)(F)F)cc2S1
InChIInChI=1S/C11H10F3NO2S/c1-17-10(16)9-5-15-7-3-2-6(11(12,13)14)4-8(7)18-9/h2-4,9,15H,5H2,1H3
InChIKeyOEDUESLHJMZLLV-UHFFFAOYSA-N
XLogP2.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate?
The IUPAC name of methyl 7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate (CID 22735305) is methyl 7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate.
What is the SMILES notation for methyl 7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate?
The canonical SMILES for methyl 7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate is COC(=O)C1CNc2ccc(C(F)(F)F)cc2S1.
What is the InChIKey of methyl 7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate?
The InChIKey is OEDUESLHJMZLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO2S/c1-17-10(16)9-5-15-7-3-2-6(11(12,13)14)4-8(7)18-9/h2-4,9,15H,5H2,1H3.
What are the key properties of methyl 7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate?
methyl 7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate has a molecular weight of 277.27 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 22735305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).