ethyl (4E,5R,6S)-4-(benzylsulfanylmethylidene)-6-(4-methoxyphenyl)-2-oxo-1,3-diazinane-5-carboxylate

C22H24N2O4S — CID 2238194

IUPACethyl (4E,5R,6S)-4-(benzylsulfanylmethylidene)-6-(4-methoxyphenyl)-2-oxo-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)[C@H]1/C(=C\SCc2ccccc2)NC(=O)N[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C22H24N2O4S/c1-3-28-21(25)19-18(14-29-13-15-7-5-4-6-8-15)23-22(26)24-20(19)16-9-11-17(27-2)12-10-16/h4-12,14,19-20H,3,13H2,1-2H3,(H2,23,24,26)/b18-14+/t19-,20+/m0/s1
InChIKeyLKKAIRQVZBPAHY-GSVFGGHHSA-N
MW412.51 g/mol
LogP4.00
Rot. Bonds7

About ethyl (4E,5R,6S)-4-(benzylsulfanylmethylidene)-6-(4-methoxyphenyl)-2-oxo-1,3-diazinane-5-carboxylate

ethyl (4E,5R,6S)-4-(benzylsulfanylmethylidene)-6-(4-methoxyphenyl)-2-oxo-1,3-diazinane-5-carboxylate (PubChem CID 2238194) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is ethyl (4E,5R,6S)-4-(benzylsulfanylmethylidene)-6-(4-methoxyphenyl)-2-oxo-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Nameethyl (4E,5R,6S)-4-(benzylsulfanylmethylidene)-6-(4-methoxyphenyl)-2-oxo-1,3-diazinane-5-carboxylate
PubChem CID2238194
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Nameethyl (4E,5R,6S)-4-(benzylsulfanylmethylidene)-6-(4-methoxyphenyl)-2-oxo-1,3-diazinane-5-carboxylate
SMILESCCOC(=O)[C@H]1/C(=C\SCc2ccccc2)NC(=O)N[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C22H24N2O4S/c1-3-28-21(25)19-18(14-29-13-15-7-5-4-6-8-15)23-22(26)24-20(19)16-9-11-17(27-2)12-10-16/h4-12,14,19-20H,3,13H2,1-2H3,(H2,23,24,26)/b18-14+/t19-,20+/m0/s1
InChIKeyLKKAIRQVZBPAHY-GSVFGGHHSA-N
XLogP4.00
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (4E,5R,6S)-4-(benzylsulfanylmethylidene)-6-(4-methoxyphenyl)-2-oxo-1,3-diazinane-5-carboxylate with MolForge

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Related Compounds

methyl 4-(4-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4574997
ethyl (3S,4S,5S)-2-oxo-4,5-diphenylpyrrolidine-3-carboxylate
CID 129438808
ethyl (4E,5R,6S)-4-[(4-tert-butylphenyl)sulfonylmethylidene]-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate
CID 2053536
ethyl (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate
CID 2141555
benzyl 4-methylidene-2-oxo-6-(4-phenylmethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 3648309
benzyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4674277
ethyl (4S,5R,6R)-4-(difluoromethyl)-4-hydroxy-2-oxo-6-phenyl-1,3-diazinane-5-carboxylate
CID 1491329
ethyl (4E,5R,6R)-4-(benzenesulfonylmethylidene)-6-(2-methoxyphenyl)-2-oxo-1,3-diazinane-5-carboxylate
CID 2135040
ethyl (4S,5S,6S)-4-hydroxy-2-oxo-6-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227841
ethyl (4R,5S)-4-(4-methoxyphenyl)-2-oxo-1,3-oxazolidine-5-carboxylate
CID 11230866
(4R,5R,6R)-4-hydroxy-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenyl-1,3-diazinan-2-one
CID 24755241
2-phenylethyl 4-(3-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 3321046

Frequently Asked Questions

What is the IUPAC name of ethyl (4E,5R,6S)-4-(benzylsulfanylmethylidene)-6-(4-methoxyphenyl)-2-oxo-1,3-diazinane-5-carboxylate?
The IUPAC name of ethyl (4E,5R,6S)-4-(benzylsulfanylmethylidene)-6-(4-methoxyphenyl)-2-oxo-1,3-diazinane-5-carboxylate (CID 2238194) is ethyl (4E,5R,6S)-4-(benzylsulfanylmethylidene)-6-(4-methoxyphenyl)-2-oxo-1,3-diazinane-5-carboxylate.
What is the SMILES notation for ethyl (4E,5R,6S)-4-(benzylsulfanylmethylidene)-6-(4-methoxyphenyl)-2-oxo-1,3-diazinane-5-carboxylate?
The canonical SMILES for ethyl (4E,5R,6S)-4-(benzylsulfanylmethylidene)-6-(4-methoxyphenyl)-2-oxo-1,3-diazinane-5-carboxylate is CCOC(=O)[C@H]1/C(=C\SCc2ccccc2)NC(=O)N[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (4E,5R,6S)-4-(benzylsulfanylmethylidene)-6-(4-methoxyphenyl)-2-oxo-1,3-diazinane-5-carboxylate?
The InChIKey is LKKAIRQVZBPAHY-GSVFGGHHSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-3-28-21(25)19-18(14-29-13-15-7-5-4-6-8-15)23-22(26)24-20(19)16-9-11-17(27-2)12-10-16/h4-12,14,19-20H,3,13H2,1-2H3,(H2,23,24,26)/b18-14+/t19-,20+/m0/s1.
What are the key properties of ethyl (4E,5R,6S)-4-(benzylsulfanylmethylidene)-6-(4-methoxyphenyl)-2-oxo-1,3-diazinane-5-carboxylate?
ethyl (4E,5R,6S)-4-(benzylsulfanylmethylidene)-6-(4-methoxyphenyl)-2-oxo-1,3-diazinane-5-carboxylate has a molecular weight of 412.51 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E,5R,6S)-4-(benzylsulfanylmethylidene)-6-(4-methoxyphenyl)-2-oxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 2238194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).