ethyl 3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,4-benzothiazine-2-carboxylate

C19H16F3NO3S — CID 14651567

IUPACethyl 3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,4-benzothiazine-2-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)Sc2ccccc2NC1=O
InChIInChI=1S/C19H16F3NO3S/c1-2-26-17(25)18(11-12-6-5-7-13(10-12)19(20,21)22)16(24)23-14-8-3-4-9-15(14)27-18/h3-10H,2,11H2,1H3,(H,23,24)
InChIKeyKEHYEYOWRHCUJC-UHFFFAOYSA-N
MW395.40 g/mol
LogP4.29
Rot. Bonds4

About ethyl 3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,4-benzothiazine-2-carboxylate

ethyl 3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,4-benzothiazine-2-carboxylate (PubChem CID 14651567) has the molecular formula C19H16F3NO3S and a molecular weight of 395.40 g/mol. Its IUPAC name is ethyl 3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,4-benzothiazine-2-carboxylate
PubChem CID14651567
Molecular FormulaC19H16F3NO3S
Molecular Weight395.40 g/mol
Exact Mass395.08
IUPAC Nameethyl 3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,4-benzothiazine-2-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)Sc2ccccc2NC1=O
InChIInChI=1S/C19H16F3NO3S/c1-2-26-17(25)18(11-12-6-5-7-13(10-12)19(20,21)22)16(24)23-14-8-3-4-9-15(14)27-18/h3-10H,2,11H2,1H3,(H,23,24)
InChIKeyKEHYEYOWRHCUJC-UHFFFAOYSA-N
XLogP4.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,4-benzothiazine-2-carboxylate?
The IUPAC name of ethyl 3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,4-benzothiazine-2-carboxylate (CID 14651567) is ethyl 3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,4-benzothiazine-2-carboxylate.
What is the SMILES notation for ethyl 3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,4-benzothiazine-2-carboxylate?
The canonical SMILES for ethyl 3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,4-benzothiazine-2-carboxylate is CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)Sc2ccccc2NC1=O.
What is the InChIKey of ethyl 3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,4-benzothiazine-2-carboxylate?
The InChIKey is KEHYEYOWRHCUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO3S/c1-2-26-17(25)18(11-12-6-5-7-13(10-12)19(20,21)22)16(24)23-14-8-3-4-9-15(14)27-18/h3-10H,2,11H2,1H3,(H,23,24).
What are the key properties of ethyl 3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,4-benzothiazine-2-carboxylate?
ethyl 3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,4-benzothiazine-2-carboxylate has a molecular weight of 395.40 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 14651567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).