methyl 1,1-dioxo-4-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,4-thiazinane-3-carboxylate

C20H22N2O6S — CID 75478093

IUPACmethyl 1,1-dioxo-4-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,4-thiazinane-3-carboxylate
SMILESCOC(=O)C1CS(=O)(=O)CCN1CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H22N2O6S/c1-27-20(24)18-14-29(25,26)12-11-22(18)13-19(23)21-15-7-9-17(10-8-15)28-16-5-3-2-4-6-16/h2-10,18H,11-14H2,1H3,(H,21,23)
InChIKeyAEMYLYNGDAKHJS-UHFFFAOYSA-N
MW418.47 g/mol
LogP1.69
Rot. Bonds6

About methyl 1,1-dioxo-4-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,4-thiazinane-3-carboxylate

methyl 1,1-dioxo-4-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,4-thiazinane-3-carboxylate (PubChem CID 75478093) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is methyl 1,1-dioxo-4-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,4-thiazinane-3-carboxylate.

Molecular Properties

Compound Namemethyl 1,1-dioxo-4-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,4-thiazinane-3-carboxylate
PubChem CID75478093
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Namemethyl 1,1-dioxo-4-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,4-thiazinane-3-carboxylate
SMILESCOC(=O)C1CS(=O)(=O)CCN1CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H22N2O6S/c1-27-20(24)18-14-29(25,26)12-11-22(18)13-19(23)21-15-7-9-17(10-8-15)28-16-5-3-2-4-6-16/h2-10,18H,11-14H2,1H3,(H,21,23)
InChIKeyAEMYLYNGDAKHJS-UHFFFAOYSA-N
XLogP1.69
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1,1-dioxo-4-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,4-thiazinane-3-carboxylate with MolForge

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Related Compounds

methyl 2-[2-(4-methoxyanilino)-2-oxoethyl]-1,1-dioxo-1,2-thiazolidine-3-carboxylate
CID 122155235
2-(azepan-1-yl)-N-(4-phenoxyphenyl)acetamide chloride
CID 53350713
methyl (3R)-1,1-dioxo-4-[(5-phenylthiophen-2-yl)methyl]-1,4-thiazinane-3-carboxylate
CID 99788173
1-[2-(4-methoxyanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441727
4-[[3-methyl-4-[2-oxo-2-(4-phenoxyanilino)ethyl]piperazin-1-yl]methyl]benzoic acid
CID 69399999
N-(4-methoxyphenyl)-2-[(2R)-2-phenylpyrrolidin-1-yl]acetamide
CID 40810435
4-[[2-iodo-1-[2-oxo-2-(4-phenoxyanilino)ethyl]piperidin-4-yl]-methylamino]benzoic acid
CID 69400574
2-(4-benzoylpiperazin-1-yl)-N-(4-phenoxyphenyl)acetamide
CID 9223614
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-phenoxyphenyl)acetamide
CID 2708354
2-pyrrolidin-1-yl-N-[4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenoxy]phenyl]acetamide
CID 647483
2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-phenoxyphenyl)acetamide
CID 98402292
2-[(3R)-4-benzyl-2-oxomorpholin-3-yl]-N-(4-phenoxyphenyl)acetamide
CID 41281603

Frequently Asked Questions

What is the IUPAC name of methyl 1,1-dioxo-4-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,4-thiazinane-3-carboxylate?
The IUPAC name of methyl 1,1-dioxo-4-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,4-thiazinane-3-carboxylate (CID 75478093) is methyl 1,1-dioxo-4-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,4-thiazinane-3-carboxylate.
What is the SMILES notation for methyl 1,1-dioxo-4-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,4-thiazinane-3-carboxylate?
The canonical SMILES for methyl 1,1-dioxo-4-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,4-thiazinane-3-carboxylate is COC(=O)C1CS(=O)(=O)CCN1CC(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of methyl 1,1-dioxo-4-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,4-thiazinane-3-carboxylate?
The InChIKey is AEMYLYNGDAKHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-27-20(24)18-14-29(25,26)12-11-22(18)13-19(23)21-15-7-9-17(10-8-15)28-16-5-3-2-4-6-16/h2-10,18H,11-14H2,1H3,(H,21,23).
What are the key properties of methyl 1,1-dioxo-4-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,4-thiazinane-3-carboxylate?
methyl 1,1-dioxo-4-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,4-thiazinane-3-carboxylate has a molecular weight of 418.47 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1-dioxo-4-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,4-thiazinane-3-carboxylate is sourced from PubChem (CID 75478093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).