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

C12H10F3NO2S — CID 878539

IUPACmethyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate
SMILESCOC(=O)C1=C(C)Nc2cc(C(F)(F)F)ccc2S1
InChIInChI=1S/C12H10F3NO2S/c1-6-10(11(17)18-2)19-9-4-3-7(12(13,14)15)5-8(9)16-6/h3-5,16H,1-2H3
InChIKeySDLBCBMTASDLAO-UHFFFAOYSA-N
MW289.28 g/mol
LogP3.63
Rot. Bonds1

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

methyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate (PubChem CID 878539) has the molecular formula C12H10F3NO2S and a molecular weight of 289.28 g/mol. Its IUPAC name is methyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate
PubChem CID878539
Molecular FormulaC12H10F3NO2S
Molecular Weight289.28 g/mol
Exact Mass289.04
IUPAC Namemethyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate
SMILESCOC(=O)C1=C(C)Nc2cc(C(F)(F)F)ccc2S1
InChIInChI=1S/C12H10F3NO2S/c1-6-10(11(17)18-2)19-9-4-3-7(12(13,14)15)5-8(9)16-6/h3-5,16H,1-2H3
InChIKeySDLBCBMTASDLAO-UHFFFAOYSA-N
XLogP3.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_66_one(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate?
The IUPAC name of methyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate (CID 878539) is methyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate?
The canonical SMILES for methyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate is COC(=O)C1=C(C)Nc2cc(C(F)(F)F)ccc2S1.
What is the InChIKey of methyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate?
The InChIKey is SDLBCBMTASDLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO2S/c1-6-10(11(17)18-2)19-9-4-3-7(12(13,14)15)5-8(9)16-6/h3-5,16H,1-2H3.
What are the key properties of methyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate?
methyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate has a molecular weight of 289.28 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 878539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).