(5R,6S)-3-methyl-7-oxo-6-(2-phenoxyacetyl)oxy-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C15H13NO6S — CID 56607603

IUPAC(5R,6S)-3-methyl-7-oxo-6-(2-phenoxyacetyl)oxy-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC1=C(C(=O)O)N2C(=O)[C@H](OC(=O)COc3ccccc3)[C@H]2S1
InChIInChI=1S/C15H13NO6S/c1-8-11(15(19)20)16-13(18)12(14(16)23-8)22-10(17)7-21-9-5-3-2-4-6-9/h2-6,12,14H,7H2,1H3,(H,19,20)/t12-,14+/m0/s1
InChIKeyPMMXECSIWSQAEG-GXTWGEPZSA-N
MW335.34 g/mol
LogP1.21
Rot. Bonds5

About (5R,6S)-3-methyl-7-oxo-6-(2-phenoxyacetyl)oxy-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-3-methyl-7-oxo-6-(2-phenoxyacetyl)oxy-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 56607603) has the molecular formula C15H13NO6S and a molecular weight of 335.34 g/mol. Its IUPAC name is (5R,6S)-3-methyl-7-oxo-6-(2-phenoxyacetyl)oxy-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-3-methyl-7-oxo-6-(2-phenoxyacetyl)oxy-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID56607603
Molecular FormulaC15H13NO6S
Molecular Weight335.34 g/mol
Exact Mass335.05
IUPAC Name(5R,6S)-3-methyl-7-oxo-6-(2-phenoxyacetyl)oxy-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC1=C(C(=O)O)N2C(=O)[C@H](OC(=O)COc3ccccc3)[C@H]2S1
InChIInChI=1S/C15H13NO6S/c1-8-11(15(19)20)16-13(18)12(14(16)23-8)22-10(17)7-21-9-5-3-2-4-6-9/h2-6,12,14H,7H2,1H3,(H,19,20)/t12-,14+/m0/s1
InChIKeyPMMXECSIWSQAEG-GXTWGEPZSA-N
XLogP1.21
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-methyl-7-oxo-6-(2-phenoxyacetyl)oxy-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-3-methyl-7-oxo-6-(2-phenoxyacetyl)oxy-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 56607603) is (5R,6S)-3-methyl-7-oxo-6-(2-phenoxyacetyl)oxy-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-3-methyl-7-oxo-6-(2-phenoxyacetyl)oxy-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-3-methyl-7-oxo-6-(2-phenoxyacetyl)oxy-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC1=C(C(=O)O)N2C(=O)[C@H](OC(=O)COc3ccccc3)[C@H]2S1.
What is the InChIKey of (5R,6S)-3-methyl-7-oxo-6-(2-phenoxyacetyl)oxy-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is PMMXECSIWSQAEG-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H13NO6S/c1-8-11(15(19)20)16-13(18)12(14(16)23-8)22-10(17)7-21-9-5-3-2-4-6-9/h2-6,12,14H,7H2,1H3,(H,19,20)/t12-,14+/m0/s1.
What are the key properties of (5R,6S)-3-methyl-7-oxo-6-(2-phenoxyacetyl)oxy-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-3-methyl-7-oxo-6-(2-phenoxyacetyl)oxy-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 335.34 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-methyl-7-oxo-6-(2-phenoxyacetyl)oxy-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 56607603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).