methyl (2R)-2-(benzylideneamino)-3-(4-nitrophenyl)sulfanylpropanoate

C17H16N2O4S — CID 22820340

IUPACmethyl (2R)-2-(benzylideneamino)-3-(4-nitrophenyl)sulfanylpropanoate
SMILESCOC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1)/N=C/c1ccccc1
InChIInChI=1S/C17H16N2O4S/c1-23-17(20)16(18-11-13-5-3-2-4-6-13)12-24-15-9-7-14(8-10-15)19(21)22/h2-11,16H,12H2,1H3/b18-11+/t16-/m0/s1
InChIKeyFMZKMLKNWFIVIE-GYKGCMEESA-N
MW344.39 g/mol
LogP3.35
Rot. Bonds7

About methyl (2R)-2-(benzylideneamino)-3-(4-nitrophenyl)sulfanylpropanoate

methyl (2R)-2-(benzylideneamino)-3-(4-nitrophenyl)sulfanylpropanoate (PubChem CID 22820340) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is methyl (2R)-2-(benzylideneamino)-3-(4-nitrophenyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(benzylideneamino)-3-(4-nitrophenyl)sulfanylpropanoate
PubChem CID22820340
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Namemethyl (2R)-2-(benzylideneamino)-3-(4-nitrophenyl)sulfanylpropanoate
SMILESCOC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1)/N=C/c1ccccc1
InChIInChI=1S/C17H16N2O4S/c1-23-17(20)16(18-11-13-5-3-2-4-6-13)12-24-15-9-7-14(8-10-15)19(21)22/h2-11,16H,12H2,1H3/b18-11+/t16-/m0/s1
InChIKeyFMZKMLKNWFIVIE-GYKGCMEESA-N
XLogP3.35
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[(4-nitrophenyl)methylideneamino]propanoate
CID 102018768
methyl 2-(benzylideneamino)-3-prop-2-enylsulfanylpropanoate
CID 86196794
methyl 2-(benzylideneamino)-4-methylsulfanylbutanoate
CID 4866663
methyl 2-(benzylideneamino)-4-cyanobutanoate
CID 24976831
methyl 2-(benzylideneamino)hexanoate
CID 23074255
methyl 2-amino-4-(4-nitrophenyl)sulfanylbutanoate
CID 63034104
3-(4-nitrophenyl)sulfanyl-2-phenylpropanoic acid
CID 60650898
2-(4-nitrophenyl)sulfanylethane-1,1-diol
CID 71154077
[(2R)-1-anilino-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132141
1-(4-nitrophenyl)sulfanyl-3-phenylpropan-2-one
CID 43801519
propan-2-yl 2-(4-nitrophenyl)sulfanylacetate
CID 15013409
methyl 2-cyano-4-(4-nitrophenyl)sulfanyl-4-phenylbutanoate
CID 134846684

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(benzylideneamino)-3-(4-nitrophenyl)sulfanylpropanoate?
The IUPAC name of methyl (2R)-2-(benzylideneamino)-3-(4-nitrophenyl)sulfanylpropanoate (CID 22820340) is methyl (2R)-2-(benzylideneamino)-3-(4-nitrophenyl)sulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-(benzylideneamino)-3-(4-nitrophenyl)sulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-(benzylideneamino)-3-(4-nitrophenyl)sulfanylpropanoate is COC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1)/N=C/c1ccccc1.
What is the InChIKey of methyl (2R)-2-(benzylideneamino)-3-(4-nitrophenyl)sulfanylpropanoate?
The InChIKey is FMZKMLKNWFIVIE-GYKGCMEESA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-23-17(20)16(18-11-13-5-3-2-4-6-13)12-24-15-9-7-14(8-10-15)19(21)22/h2-11,16H,12H2,1H3/b18-11+/t16-/m0/s1.
What are the key properties of methyl (2R)-2-(benzylideneamino)-3-(4-nitrophenyl)sulfanylpropanoate?
methyl (2R)-2-(benzylideneamino)-3-(4-nitrophenyl)sulfanylpropanoate has a molecular weight of 344.39 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(benzylideneamino)-3-(4-nitrophenyl)sulfanylpropanoate is sourced from PubChem (CID 22820340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).