methyl 2-(2-anilino-2-oxoethyl)-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate

C24H20N2O5S — CID 46297775

IUPACmethyl 2-(2-anilino-2-oxoethyl)-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)c2ccccc2S(=O)(=O)N1CC(=O)Nc1ccccc1
InChIInChI=1S/C24H20N2O5S/c1-31-24(28)23-22(17-10-4-2-5-11-17)19-14-8-9-15-20(19)32(29,30)26(23)16-21(27)25-18-12-6-3-7-13-18/h2-15H,16H2,1H3,(H,25,27)
InChIKeyHKTJKHFTOKRBJX-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.26
Rot. Bonds5

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

methyl 2-(2-anilino-2-oxoethyl)-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate (PubChem CID 46297775) has the molecular formula C24H20N2O5S and a molecular weight of 448.50 g/mol. Its IUPAC name is methyl 2-(2-anilino-2-oxoethyl)-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-anilino-2-oxoethyl)-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate
PubChem CID46297775
Molecular FormulaC24H20N2O5S
Molecular Weight448.50 g/mol
Exact Mass448.11
IUPAC Namemethyl 2-(2-anilino-2-oxoethyl)-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)c2ccccc2S(=O)(=O)N1CC(=O)Nc1ccccc1
InChIInChI=1S/C24H20N2O5S/c1-31-24(28)23-22(17-10-4-2-5-11-17)19-14-8-9-15-20(19)32(29,30)26(23)16-21(27)25-18-12-6-3-7-13-18/h2-15H,16H2,1H3,(H,25,27)
InChIKeyHKTJKHFTOKRBJX-UHFFFAOYSA-N
XLogP3.26
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-(2-anilino-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)-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
CID 172868394
methyl 1,1-dioxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-4-phenyl-1λ6,2-benzothiazine-3-carboxylate
CID 15988377
methyl 2-[2-(2,4-difluoroanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate
CID 46297792
methyl 6-chloro-2-[2-(2-chloroanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate
CID 46297819
methyl 3-[[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]benzoate
CID 6501514
2-(9-ethyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-phenylacetamide
CID 17200692
methyl 6-chloro-2-[2-(N-methylanilino)-2-oxoethyl]-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate
CID 46297805
methyl 4-hydroxy-1,1-dioxo-2-(2-oxopropyl)-1λ6,2-benzothiazine-3-carboxylate
CID 139074977
N-(4-fluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 847960
N-(3-propan-2-ylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 24569782
2-(5,5-dioxo-9-propan-2-ylbenzo[c][1,2]benzothiazin-6-yl)-N-(3-methoxyphenyl)acetamide
CID 17200869
N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 23987983

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-anilino-2-oxoethyl)-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate?
The IUPAC name of methyl 2-(2-anilino-2-oxoethyl)-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate (CID 46297775) is methyl 2-(2-anilino-2-oxoethyl)-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate.
What is the SMILES notation for methyl 2-(2-anilino-2-oxoethyl)-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate?
The canonical SMILES for methyl 2-(2-anilino-2-oxoethyl)-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate is COC(=O)C1=C(c2ccccc2)c2ccccc2S(=O)(=O)N1CC(=O)Nc1ccccc1.
What is the InChIKey of methyl 2-(2-anilino-2-oxoethyl)-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate?
The InChIKey is HKTJKHFTOKRBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5S/c1-31-24(28)23-22(17-10-4-2-5-11-17)19-14-8-9-15-20(19)32(29,30)26(23)16-21(27)25-18-12-6-3-7-13-18/h2-15H,16H2,1H3,(H,25,27).
What are the key properties of methyl 2-(2-anilino-2-oxoethyl)-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate?
methyl 2-(2-anilino-2-oxoethyl)-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate has a molecular weight of 448.50 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-anilino-2-oxoethyl)-1,1-dioxo-4-phenyl-1λ6,2-benzothiazine-3-carboxylate is sourced from PubChem (CID 46297775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).