(2S,3R,5R)-3-methyl-3-[(Z)-1,2-oxazol-5-ylmethoxyiminomethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C12H13N3O7S — CID 100957500

IUPAC(2S,3R,5R)-3-methyl-3-[(Z)-1,2-oxazol-5-ylmethoxyiminomethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@]1(/C=N\OCc2ccno2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIInChI=1S/C12H13N3O7S/c1-12(6-14-21-5-7-2-3-13-22-7)10(11(17)18)15-8(16)4-9(15)23(12,19)20/h2-3,6,9-10H,4-5H2,1H3,(H,17,18)/b14-6-/t9-,10+,12+/m1/s1
InChIKeyQVZQZKSALPCMPL-WUPNEGNVSA-N
MW343.32 g/mol
LogP-0.62
Rot. Bonds5

About (2S,3R,5R)-3-methyl-3-[(Z)-1,2-oxazol-5-ylmethoxyiminomethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,3R,5R)-3-methyl-3-[(Z)-1,2-oxazol-5-ylmethoxyiminomethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 100957500) has the molecular formula C12H13N3O7S and a molecular weight of 343.32 g/mol. Its IUPAC name is (2S,3R,5R)-3-methyl-3-[(Z)-1,2-oxazol-5-ylmethoxyiminomethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,5R)-3-methyl-3-[(Z)-1,2-oxazol-5-ylmethoxyiminomethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID100957500
Molecular FormulaC12H13N3O7S
Molecular Weight343.32 g/mol
Exact Mass343.05
IUPAC Name(2S,3R,5R)-3-methyl-3-[(Z)-1,2-oxazol-5-ylmethoxyiminomethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@]1(/C=N\OCc2ccno2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIInChI=1S/C12H13N3O7S/c1-12(6-14-21-5-7-2-3-13-22-7)10(11(17)18)15-8(16)4-9(15)23(12,19)20/h2-3,6,9-10H,4-5H2,1H3,(H,17,18)/b14-6-/t9-,10+,12+/m1/s1
InChIKeyQVZQZKSALPCMPL-WUPNEGNVSA-N
XLogP-0.62
TPSA139.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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,5R)-3-methyl-3-[(Z)-1,2-oxazol-5-ylmethoxyiminomethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,3R,5R)-3-methyl-3-[(Z)-1,2-oxazol-5-ylmethoxyiminomethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 100957500) is (2S,3R,5R)-3-methyl-3-[(Z)-1,2-oxazol-5-ylmethoxyiminomethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,5R)-3-methyl-3-[(Z)-1,2-oxazol-5-ylmethoxyiminomethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,3R,5R)-3-methyl-3-[(Z)-1,2-oxazol-5-ylmethoxyiminomethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is C[C@]1(/C=N\OCc2ccno2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O.
What is the InChIKey of (2S,3R,5R)-3-methyl-3-[(Z)-1,2-oxazol-5-ylmethoxyiminomethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is QVZQZKSALPCMPL-WUPNEGNVSA-N. The full InChI is InChI=1S/C12H13N3O7S/c1-12(6-14-21-5-7-2-3-13-22-7)10(11(17)18)15-8(16)4-9(15)23(12,19)20/h2-3,6,9-10H,4-5H2,1H3,(H,17,18)/b14-6-/t9-,10+,12+/m1/s1.
What are the key properties of (2S,3R,5R)-3-methyl-3-[(Z)-1,2-oxazol-5-ylmethoxyiminomethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,3R,5R)-3-methyl-3-[(Z)-1,2-oxazol-5-ylmethoxyiminomethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 343.32 g/mol, XLogP of -0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R)-3-methyl-3-[(Z)-1,2-oxazol-5-ylmethoxyiminomethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 100957500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).