methyl 2-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate

C24H18F2N2O5S — CID 46297792

IUPACmethyl 2-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)c2ccccc2S(=O)(=O)N1CC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C24H18F2N2O5S/c1-33-24(30)23-22(15-7-3-2-4-8-15)17-9-5-6-10-20(17)34(31,32)28(23)14-21(29)27-19-12-11-16(25)13-18(19)26/h2-13H,14H2,1H3,(H,27,29)
InChIKeyJJGQYTCGVUSWDV-UHFFFAOYSA-N
MW484.48 g/mol
LogP3.54
Rot. Bonds5

About methyl 2-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate

methyl 2-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate (PubChem CID 46297792) has the molecular formula C24H18F2N2O5S and a molecular weight of 484.48 g/mol. Its IUPAC name is methyl 2-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate
PubChem CID46297792
Molecular FormulaC24H18F2N2O5S
Molecular Weight484.48 g/mol
Exact Mass484.09
IUPAC Namemethyl 2-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)c2ccccc2S(=O)(=O)N1CC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C24H18F2N2O5S/c1-33-24(30)23-22(15-7-3-2-4-8-15)17-9-5-6-10-20(17)34(31,32)28(23)14-21(29)27-19-12-11-16(25)13-18(19)26/h2-13H,14H2,1H3,(H,27,29)
InChIKeyJJGQYTCGVUSWDV-UHFFFAOYSA-N
XLogP3.54
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,1-dioxo-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
methyl 1,1-dioxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-4-phenyl-1λ6,2-benzothiazine-3-carboxylate
CID 15988377
methyl 6-chloro-2-[2-(2-chloroanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate
CID 46297819
methyl 2-(2-anilino-2-oxoethyl)-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
CID 172868394
methyl 6-chloro-2-[2-(N-methylanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate
CID 46297805
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7229200
N-(2-fluorophenyl)-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 28591762
4-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoic acid
CID 92684388
2-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]-N-(3-methoxypropyl)benzamide
CID 92642774
N-(2,4-difluorophenyl)-2-(2,5-dimethylpyrrol-1-yl)acetamide
CID 110688890
methyl 4-chloro-3-[[2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoate
CID 28592053
methyl 4-hydroxy-1,1-dioxo-2-(2-oxopropyl)-1λ6,2-benzothiazine-3-carboxylate
CID 139074977

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate?
The IUPAC name of methyl 2-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate (CID 46297792) is methyl 2-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate.
What is the SMILES notation for methyl 2-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate?
The canonical SMILES for methyl 2-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate is COC(=O)C1=C(c2ccccc2)c2ccccc2S(=O)(=O)N1CC(=O)Nc1ccc(F)cc1F.
What is the InChIKey of methyl 2-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate?
The InChIKey is JJGQYTCGVUSWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N2O5S/c1-33-24(30)23-22(15-7-3-2-4-8-15)17-9-5-6-10-20(17)34(31,32)28(23)14-21(29)27-19-12-11-16(25)13-18(19)26/h2-13H,14H2,1H3,(H,27,29).
What are the key properties of methyl 2-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate?
methyl 2-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate has a molecular weight of 484.48 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate is sourced from PubChem (CID 46297792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).