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

C11H8F3NO2S — CID 22735282

IUPACmethyl 7-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate
SMILESCOC(=O)C1=CNc2ccc(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/h2-5,15H,1H3
InChIKeyZSLTXPKLMCAJMS-UHFFFAOYSA-N
MW275.25 g/mol
LogP3.24
Rot. Bonds1

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

methyl 7-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate (PubChem CID 22735282) has the molecular formula C11H8F3NO2S and a molecular weight of 275.25 g/mol. Its IUPAC name is methyl 7-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate
PubChem CID22735282
Molecular FormulaC11H8F3NO2S
Molecular Weight275.25 g/mol
Exact Mass275.02
IUPAC Namemethyl 7-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate
SMILESCOC(=O)C1=CNc2ccc(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/h2-5,15H,1H3
InChIKeyZSLTXPKLMCAJMS-UHFFFAOYSA-N
XLogP3.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 53.24
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 7-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate?
The IUPAC name of methyl 7-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate (CID 22735282) is methyl 7-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate.
What is the SMILES notation for methyl 7-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate?
The canonical SMILES for methyl 7-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate is COC(=O)C1=CNc2ccc(C(F)(F)F)cc2S1.
What is the InChIKey of methyl 7-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate?
The InChIKey is ZSLTXPKLMCAJMS-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/h2-5,15H,1H3.
What are the key properties of methyl 7-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate?
methyl 7-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate has a molecular weight of 275.25 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 22735282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).