benzyl (2S,5R)-6-(benzylideneamino)-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C23H24N2O4S — CID 54568247

IUPACbenzyl (2S,5R)-6-(benzylideneamino)-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC1(N=Cc2ccccc2)C(=O)N2[C@@H](C(=O)OCc3ccccc3)C(C)(C)S[C@@H]21
InChIInChI=1S/C23H24N2O4S/c1-22(2)18(19(26)29-15-17-12-8-5-9-13-17)25-20(27)23(28-3,21(25)30-22)24-14-16-10-6-4-7-11-16/h4-14,18,21H,15H2,1-3H3/t18-,21+,23?/m0/s1
InChIKeyZVJNUUPHPXNPPH-ZBUVYOTDSA-N
MW424.52 g/mol
LogP3.25
Rot. Bonds6

About benzyl (2S,5R)-6-(benzylideneamino)-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (2S,5R)-6-(benzylideneamino)-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 54568247) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is benzyl (2S,5R)-6-(benzylideneamino)-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5R)-6-(benzylideneamino)-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID54568247
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Namebenzyl (2S,5R)-6-(benzylideneamino)-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC1(N=Cc2ccccc2)C(=O)N2[C@@H](C(=O)OCc3ccccc3)C(C)(C)S[C@@H]21
InChIInChI=1S/C23H24N2O4S/c1-22(2)18(19(26)29-15-17-12-8-5-9-13-17)25-20(27)23(28-3,21(25)30-22)24-14-16-10-6-4-7-11-16/h4-14,18,21H,15H2,1-3H3/t18-,21+,23?/m0/s1
InChIKeyZVJNUUPHPXNPPH-ZBUVYOTDSA-N
XLogP3.25
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S,5R)-6-amino-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54452708
benzyl (2S,5R,6R)-3,3,6-trimethyl-6-[(4-nitrophenyl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22817955
benzyl (2S,5R)-6,6-diiodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54029519
benzyl (2S,5R)-6-bromo-6-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54562123
benzyl (2S,5R,6R)-6-bromo-6-fluoro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 10960057
benzyl (2S,5R,6S)-6-bromo-6-(fluoromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70432308
benzyl (2S,5R,6S)-6-bromo-6-(2-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70587817
benzyl 6-bromo-6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 12944433
benzyl (2S,5R,6S)-6-bromo-6-(1-hydroxy-2-methoxy-2-oxoethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70385463
benzyl (2S,5R)-6-bromo-6-(1-hydroxy-2-oxo-2-phenylmethoxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54296571
benzyl (2S,5R)-6-(bromomethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70430740
benzyl (2S,5R,6R)-6-(3,3-dimethyl-2-oxobutyl)-6-isocyano-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 135049106

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R)-6-(benzylideneamino)-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (2S,5R)-6-(benzylideneamino)-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 54568247) is benzyl (2S,5R)-6-(benzylideneamino)-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (2S,5R)-6-(benzylideneamino)-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (2S,5R)-6-(benzylideneamino)-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is COC1(N=Cc2ccccc2)C(=O)N2[C@@H](C(=O)OCc3ccccc3)C(C)(C)S[C@@H]21.
What is the InChIKey of benzyl (2S,5R)-6-(benzylideneamino)-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is ZVJNUUPHPXNPPH-ZBUVYOTDSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-22(2)18(19(26)29-15-17-12-8-5-9-13-17)25-20(27)23(28-3,21(25)30-22)24-14-16-10-6-4-7-11-16/h4-14,18,21H,15H2,1-3H3/t18-,21+,23?/m0/s1.
What are the key properties of benzyl (2S,5R)-6-(benzylideneamino)-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (2S,5R)-6-(benzylideneamino)-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 424.52 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5R)-6-(benzylideneamino)-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 54568247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).