[(2S,3R)-3-methylsulfanyl-3-[(4-nitrophenyl)methylideneamino]-4-oxoazetidin-2-yl] acetate

C13H13N3O5S — CID 70589261

IUPAC[(2S,3R)-3-methylsulfanyl-3-[(4-nitrophenyl)methylideneamino]-4-oxoazetidin-2-yl] acetate
SMILESCS[C@@]1(N=Cc2ccc([N+](=O)[O-])cc2)C(=O)N[C@H]1OC(C)=O
InChIInChI=1S/C13H13N3O5S/c1-8(17)21-12-13(22-2,11(18)15-12)14-7-9-3-5-10(6-4-9)16(19)20/h3-7,12H,1-2H3,(H,15,18)/t12-,13-/m0/s1
InChIKeyVUJMXJYAECCDLV-STQMWFEESA-N
MW323.33 g/mol
LogP1.09
Rot. Bonds5

About [(2S,3R)-3-methylsulfanyl-3-[(4-nitrophenyl)methylideneamino]-4-oxoazetidin-2-yl] acetate

[(2S,3R)-3-methylsulfanyl-3-[(4-nitrophenyl)methylideneamino]-4-oxoazetidin-2-yl] acetate (PubChem CID 70589261) has the molecular formula C13H13N3O5S and a molecular weight of 323.33 g/mol. Its IUPAC name is [(2S,3R)-3-methylsulfanyl-3-[(4-nitrophenyl)methylideneamino]-4-oxoazetidin-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3R)-3-methylsulfanyl-3-[(4-nitrophenyl)methylideneamino]-4-oxoazetidin-2-yl] acetate
PubChem CID70589261
Molecular FormulaC13H13N3O5S
Molecular Weight323.33 g/mol
Exact Mass323.06
IUPAC Name[(2S,3R)-3-methylsulfanyl-3-[(4-nitrophenyl)methylideneamino]-4-oxoazetidin-2-yl] acetate
SMILESCS[C@@]1(N=Cc2ccc([N+](=O)[O-])cc2)C(=O)N[C@H]1OC(C)=O
InChIInChI=1S/C13H13N3O5S/c1-8(17)21-12-13(22-2,11(18)15-12)14-7-9-3-5-10(6-4-9)16(19)20/h3-7,12H,1-2H3,(H,15,18)/t12-,13-/m0/s1
InChIKeyVUJMXJYAECCDLV-STQMWFEESA-N
XLogP1.09
TPSA110.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 51.09
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-methylsulfanyl-3-[(4-nitrophenyl)methylideneamino]-4-oxoazetidin-2-yl] acetate?
The IUPAC name of [(2S,3R)-3-methylsulfanyl-3-[(4-nitrophenyl)methylideneamino]-4-oxoazetidin-2-yl] acetate (CID 70589261) is [(2S,3R)-3-methylsulfanyl-3-[(4-nitrophenyl)methylideneamino]-4-oxoazetidin-2-yl] acetate.
What is the SMILES notation for [(2S,3R)-3-methylsulfanyl-3-[(4-nitrophenyl)methylideneamino]-4-oxoazetidin-2-yl] acetate?
The canonical SMILES for [(2S,3R)-3-methylsulfanyl-3-[(4-nitrophenyl)methylideneamino]-4-oxoazetidin-2-yl] acetate is CS[C@@]1(N=Cc2ccc([N+](=O)[O-])cc2)C(=O)N[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R)-3-methylsulfanyl-3-[(4-nitrophenyl)methylideneamino]-4-oxoazetidin-2-yl] acetate?
The InChIKey is VUJMXJYAECCDLV-STQMWFEESA-N. The full InChI is InChI=1S/C13H13N3O5S/c1-8(17)21-12-13(22-2,11(18)15-12)14-7-9-3-5-10(6-4-9)16(19)20/h3-7,12H,1-2H3,(H,15,18)/t12-,13-/m0/s1.
What are the key properties of [(2S,3R)-3-methylsulfanyl-3-[(4-nitrophenyl)methylideneamino]-4-oxoazetidin-2-yl] acetate?
[(2S,3R)-3-methylsulfanyl-3-[(4-nitrophenyl)methylideneamino]-4-oxoazetidin-2-yl] acetate has a molecular weight of 323.33 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-methylsulfanyl-3-[(4-nitrophenyl)methylideneamino]-4-oxoazetidin-2-yl] acetate is sourced from PubChem (CID 70589261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).