methyl 1,1-dioxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-4-phenyl-1λ6,2-benzothiazine-3-carboxylate

C25H19F3N2O5S — CID 15988377

IUPACmethyl 1,1-dioxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-4-phenyl-1λ6,2-benzothiazine-3-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)c2ccccc2S(=O)(=O)N1CC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C25H19F3N2O5S/c1-35-24(32)23-22(16-9-3-2-4-10-16)17-11-5-8-14-20(17)36(33,34)30(23)15-21(31)29-19-13-7-6-12-18(19)25(26,27)28/h2-14H,15H2,1H3,(H,29,31)
InChIKeySHDFXAMWKMMGNX-UHFFFAOYSA-N
MW516.50 g/mol
LogP4.28
Rot. Bonds5

About methyl 1,1-dioxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-4-phenyl-1λ6,2-benzothiazine-3-carboxylate

methyl 1,1-dioxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-4-phenyl-1λ6,2-benzothiazine-3-carboxylate (PubChem CID 15988377) has the molecular formula C25H19F3N2O5S and a molecular weight of 516.50 g/mol. Its IUPAC name is methyl 1,1-dioxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-4-phenyl-1λ6,2-benzothiazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1,1-dioxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-4-phenyl-1λ6,2-benzothiazine-3-carboxylate
PubChem CID15988377
Molecular FormulaC25H19F3N2O5S
Molecular Weight516.50 g/mol
Exact Mass516.10
IUPAC Namemethyl 1,1-dioxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-4-phenyl-1λ6,2-benzothiazine-3-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)c2ccccc2S(=O)(=O)N1CC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C25H19F3N2O5S/c1-35-24(32)23-22(16-9-3-2-4-10-16)17-11-5-8-14-20(17)36(33,34)30(23)15-21(31)29-19-13-7-6-12-18(19)25(26,27)28/h2-14H,15H2,1H3,(H,29,31)
InChIKeySHDFXAMWKMMGNX-UHFFFAOYSA-N
XLogP4.28
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.50
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 1,1-dioxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-4-phenyl-1λ6,2-benzothiazine-3-carboxylate with MolForge

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Related Compounds

methyl 2-(2-anilino-2-oxoethyl)-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate
CID 46297775
2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 17200717
2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]-N-(2-phenylphenyl)acetamide
CID 17427414
N-[2-(trifluoromethyl)phenyl]-2-(1,1,3-trioxo-2-phenyl-1λ6,2,4-benzothiadiazin-4-yl)acetamide
CID 22588592
2-(4-phenylphenyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 26087747
2-(5-phenyltetrazol-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 16508183
2-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]-N-propylacetamide
CID 30963694
2-(azocan-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 8583773
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] benzoate
CID 2517299
2-[4-(2-methoxyacetyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9429545
methyl 3-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate
CID 6501514
methyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]benzoate
CID 108785392

Frequently Asked Questions

What is the IUPAC name of methyl 1,1-dioxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-4-phenyl-1λ6,2-benzothiazine-3-carboxylate?
The IUPAC name of methyl 1,1-dioxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-4-phenyl-1λ6,2-benzothiazine-3-carboxylate (CID 15988377) is methyl 1,1-dioxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-4-phenyl-1λ6,2-benzothiazine-3-carboxylate.
What is the SMILES notation for methyl 1,1-dioxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-4-phenyl-1λ6,2-benzothiazine-3-carboxylate?
The canonical SMILES for methyl 1,1-dioxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-4-phenyl-1λ6,2-benzothiazine-3-carboxylate is COC(=O)C1=C(c2ccccc2)c2ccccc2S(=O)(=O)N1CC(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of methyl 1,1-dioxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-4-phenyl-1λ6,2-benzothiazine-3-carboxylate?
The InChIKey is SHDFXAMWKMMGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O5S/c1-35-24(32)23-22(16-9-3-2-4-10-16)17-11-5-8-14-20(17)36(33,34)30(23)15-21(31)29-19-13-7-6-12-18(19)25(26,27)28/h2-14H,15H2,1H3,(H,29,31).
What are the key properties of methyl 1,1-dioxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-4-phenyl-1λ6,2-benzothiazine-3-carboxylate?
methyl 1,1-dioxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-4-phenyl-1λ6,2-benzothiazine-3-carboxylate has a molecular weight of 516.50 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1-dioxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-4-phenyl-1λ6,2-benzothiazine-3-carboxylate is sourced from PubChem (CID 15988377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).