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

C19H16F3NO2S — CID 571176

IUPAC2-phenylethyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)Sc2ccc(C(F)(F)F)cc2N1
InChIInChI=1S/C19H16F3NO2S/c1-12-17(18(24)25-10-9-13-5-3-2-4-6-13)26-16-8-7-14(19(20,21)22)11-15(16)23-12/h2-8,11,23H,9-10H2,1H3
InChIKeyLGAJMRDCDMNSMW-UHFFFAOYSA-N
MW379.40 g/mol
LogP5.24
Rot. Bonds4

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

2-phenylethyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate (PubChem CID 571176) has the molecular formula C19H16F3NO2S and a molecular weight of 379.40 g/mol. Its IUPAC name is 2-phenylethyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate
PubChem CID571176
Molecular FormulaC19H16F3NO2S
Molecular Weight379.40 g/mol
Exact Mass379.09
IUPAC Name2-phenylethyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)Sc2ccc(C(F)(F)F)cc2N1
InChIInChI=1S/C19H16F3NO2S/c1-12-17(18(24)25-10-9-13-5-3-2-4-6-13)26-16-8-7-14(19(20,21)22)11-15(16)23-12/h2-8,11,23H,9-10H2,1H3
InChIKeyLGAJMRDCDMNSMW-UHFFFAOYSA-N
XLogP5.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.40
LogP ≤ 55.24
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 2-phenylethyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate?
The IUPAC name of 2-phenylethyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate (CID 571176) is 2-phenylethyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate.
What is the SMILES notation for 2-phenylethyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate?
The canonical SMILES for 2-phenylethyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate is CC1=C(C(=O)OCCc2ccccc2)Sc2ccc(C(F)(F)F)cc2N1.
What is the InChIKey of 2-phenylethyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate?
The InChIKey is LGAJMRDCDMNSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO2S/c1-12-17(18(24)25-10-9-13-5-3-2-4-6-13)26-16-8-7-14(19(20,21)22)11-15(16)23-12/h2-8,11,23H,9-10H2,1H3.
What are the key properties of 2-phenylethyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate?
2-phenylethyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate has a molecular weight of 379.40 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 3-methyl-6-(trifluoromethyl)-4H-1,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 571176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).