benzyl (2S,5R,6R)-3,3,6-trimethyl-6-[(4-nitrophenyl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C23H23N3O5S — CID 22817955

IUPACbenzyl (2S,5R,6R)-3,3,6-trimethyl-6-[(4-nitrophenyl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@H]2N(C(=O)[C@@]2(C)/N=C/c2ccc([N+](=O)[O-])cc2)[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C23H23N3O5S/c1-22(2)18(19(27)31-14-16-7-5-4-6-8-16)25-20(28)23(3,21(25)32-22)24-13-15-9-11-17(12-10-15)26(29)30/h4-13,18,21H,14H2,1-3H3/b24-13+/t18-,21+,23+/m0/s1
InChIKeyQXVNAZJXIVTTGR-FGOPJVKSSA-N
MW453.52 g/mol
LogP3.58
Rot. Bonds6

About benzyl (2S,5R,6R)-3,3,6-trimethyl-6-[(4-nitrophenyl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (2S,5R,6R)-3,3,6-trimethyl-6-[(4-nitrophenyl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 22817955) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is benzyl (2S,5R,6R)-3,3,6-trimethyl-6-[(4-nitrophenyl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5R,6R)-3,3,6-trimethyl-6-[(4-nitrophenyl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID22817955
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Namebenzyl (2S,5R,6R)-3,3,6-trimethyl-6-[(4-nitrophenyl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@H]2N(C(=O)[C@@]2(C)/N=C/c2ccc([N+](=O)[O-])cc2)[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C23H23N3O5S/c1-22(2)18(19(27)31-14-16-7-5-4-6-8-16)25-20(28)23(3,21(25)32-22)24-13-15-9-11-17(12-10-15)26(29)30/h4-13,18,21H,14H2,1-3H3/b24-13+/t18-,21+,23+/m0/s1
InChIKeyQXVNAZJXIVTTGR-FGOPJVKSSA-N
XLogP3.58
TPSA102.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(2S,5R)-3,3-dimethyl-6-[(4-nitrophenyl)methylideneamino]-7-oxo-6-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57059021
benzyl (2S,5R)-6-(benzylideneamino)-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54568247
benzyl (2S,5R)-6-chloro-6-[[chloro-(4-nitrophenyl)methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54358261
(4-nitrophenyl)methyl (2S,5R)-6-acetyl-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54437898
benzyl (2S,5R)-6-amino-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54452708
(4-nitrophenyl)methyl 6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 12803330
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
(4-nitrophenyl)methyl (5R)-3,3-dimethyl-7-oxo-6-(3-phenylpropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70553395
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
(4-nitrophenyl)methyl (5S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22820563

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R,6R)-3,3,6-trimethyl-6-[(4-nitrophenyl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of 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) is benzyl (2S,5R,6R)-3,3,6-trimethyl-6-[(4-nitrophenyl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (2S,5R,6R)-3,3,6-trimethyl-6-[(4-nitrophenyl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (2S,5R,6R)-3,3,6-trimethyl-6-[(4-nitrophenyl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@H]2N(C(=O)[C@@]2(C)/N=C/c2ccc([N+](=O)[O-])cc2)[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,5R,6R)-3,3,6-trimethyl-6-[(4-nitrophenyl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is QXVNAZJXIVTTGR-FGOPJVKSSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-22(2)18(19(27)31-14-16-7-5-4-6-8-16)25-20(28)23(3,21(25)32-22)24-13-15-9-11-17(12-10-15)26(29)30/h4-13,18,21H,14H2,1-3H3/b24-13+/t18-,21+,23+/m0/s1.
What are the key properties of benzyl (2S,5R,6R)-3,3,6-trimethyl-6-[(4-nitrophenyl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (2S,5R,6R)-3,3,6-trimethyl-6-[(4-nitrophenyl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 453.52 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5R,6R)-3,3,6-trimethyl-6-[(4-nitrophenyl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 22817955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).