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

C18H16N2O6S — CID 172868394

IUPACmethyl 2-(2-anilino-2-oxoethyl)-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
SMILESCOC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1CC(=O)Nc1ccccc1
InChIInChI=1S/C18H16N2O6S/c1-26-18(23)16-17(22)13-9-5-6-10-14(13)27(24,25)20(16)11-15(21)19-12-7-3-2-4-8-12/h2-10,22H,11H2,1H3,(H,19,21)
InChIKeyGHPQLJRXKSSAPK-UHFFFAOYSA-N
MW388.40 g/mol
LogP1.73
Rot. Bonds4

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

methyl 2-(2-anilino-2-oxoethyl)-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate (PubChem CID 172868394) has the molecular formula C18H16N2O6S and a molecular weight of 388.40 g/mol. Its IUPAC name is methyl 2-(2-anilino-2-oxoethyl)-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-anilino-2-oxoethyl)-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
PubChem CID172868394
Molecular FormulaC18H16N2O6S
Molecular Weight388.40 g/mol
Exact Mass388.07
IUPAC Namemethyl 2-(2-anilino-2-oxoethyl)-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
SMILESCOC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1CC(=O)Nc1ccccc1
InChIInChI=1S/C18H16N2O6S/c1-26-18(23)16-17(22)13-9-5-6-10-14(13)27(24,25)20(16)11-15(21)19-12-7-3-2-4-8-12/h2-10,22H,11H2,1H3,(H,19,21)
InChIKeyGHPQLJRXKSSAPK-UHFFFAOYSA-N
XLogP1.73
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-(2-anilino-2-oxoethyl)-4-hydroxy-1,1-dioxo-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 4-hydroxy-1,1-dioxo-2-(2-oxopropyl)-1λ6,2-benzothiazine-3-carboxylate
CID 139074977
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
ethyl 4-hydroxy-1,1-dioxo-2-phenacyl-1λ6,2-benzothiazine-3-carboxylate
CID 54728117
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 4-hydroxy-1,1-dioxo-2-(tritritiomethyl)-1λ6,2-benzothiazine-3-carboxylate
CID 54713078
methyl 2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate
CID 70058938
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-anilino-2-oxoethyl)-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate?
The IUPAC name of methyl 2-(2-anilino-2-oxoethyl)-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate (CID 172868394) is methyl 2-(2-anilino-2-oxoethyl)-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate.
What is the SMILES notation for methyl 2-(2-anilino-2-oxoethyl)-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate?
The canonical SMILES for methyl 2-(2-anilino-2-oxoethyl)-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate is COC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1CC(=O)Nc1ccccc1.
What is the InChIKey of methyl 2-(2-anilino-2-oxoethyl)-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate?
The InChIKey is GHPQLJRXKSSAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6S/c1-26-18(23)16-17(22)13-9-5-6-10-14(13)27(24,25)20(16)11-15(21)19-12-7-3-2-4-8-12/h2-10,22H,11H2,1H3,(H,19,21).
What are the key properties of methyl 2-(2-anilino-2-oxoethyl)-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate?
methyl 2-(2-anilino-2-oxoethyl)-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate has a molecular weight of 388.40 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-anilino-2-oxoethyl)-4-hydroxy-1,1-dioxo-1λ6,2-benzothiazine-3-carboxylate is sourced from PubChem (CID 172868394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).