(2S,5R,6E)-6-(2-amino-2-oxo-1-pyridin-2-ylethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C15H15N3O6S — CID 44624480

IUPAC(2S,5R,6E)-6-(2-amino-2-oxo-1-pyridin-2-ylethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)N2C(=O)/C(=C(\C(N)=O)c3ccccn3)[C@H]2S1(=O)=O
InChIInChI=1S/C15H15N3O6S/c1-15(2)10(14(21)22)18-12(20)9(13(18)25(15,23)24)8(11(16)19)7-5-3-4-6-17-7/h3-6,10,13H,1-2H3,(H2,16,19)(H,21,22)/b9-8+/t10-,13+/m0/s1
InChIKeyRTLWDZXJLMLWOR-NBICGZMJSA-N
MW365.37 g/mol
LogP-0.85
Rot. Bonds3

About (2S,5R,6E)-6-(2-amino-2-oxo-1-pyridin-2-ylethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6E)-6-(2-amino-2-oxo-1-pyridin-2-ylethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 44624480) has the molecular formula C15H15N3O6S and a molecular weight of 365.37 g/mol. Its IUPAC name is (2S,5R,6E)-6-(2-amino-2-oxo-1-pyridin-2-ylethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6E)-6-(2-amino-2-oxo-1-pyridin-2-ylethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID44624480
Molecular FormulaC15H15N3O6S
Molecular Weight365.37 g/mol
Exact Mass365.07
IUPAC Name(2S,5R,6E)-6-(2-amino-2-oxo-1-pyridin-2-ylethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)N2C(=O)/C(=C(\C(N)=O)c3ccccn3)[C@H]2S1(=O)=O
InChIInChI=1S/C15H15N3O6S/c1-15(2)10(14(21)22)18-12(20)9(13(18)25(15,23)24)8(11(16)19)7-5-3-4-6-17-7/h3-6,10,13H,1-2H3,(H2,16,19)(H,21,22)/b9-8+/t10-,13+/m0/s1
InChIKeyRTLWDZXJLMLWOR-NBICGZMJSA-N
XLogP-0.85
TPSA147.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6E)-6-(2-amino-2-oxo-1-pyridin-2-ylethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6E)-6-(2-amino-2-oxo-1-pyridin-2-ylethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 44624480) is (2S,5R,6E)-6-(2-amino-2-oxo-1-pyridin-2-ylethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6E)-6-(2-amino-2-oxo-1-pyridin-2-ylethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6E)-6-(2-amino-2-oxo-1-pyridin-2-ylethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)[C@H](C(=O)O)N2C(=O)/C(=C(\C(N)=O)c3ccccn3)[C@H]2S1(=O)=O.
What is the InChIKey of (2S,5R,6E)-6-(2-amino-2-oxo-1-pyridin-2-ylethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is RTLWDZXJLMLWOR-NBICGZMJSA-N. The full InChI is InChI=1S/C15H15N3O6S/c1-15(2)10(14(21)22)18-12(20)9(13(18)25(15,23)24)8(11(16)19)7-5-3-4-6-17-7/h3-6,10,13H,1-2H3,(H2,16,19)(H,21,22)/b9-8+/t10-,13+/m0/s1.
What are the key properties of (2S,5R,6E)-6-(2-amino-2-oxo-1-pyridin-2-ylethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6E)-6-(2-amino-2-oxo-1-pyridin-2-ylethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 365.37 g/mol, XLogP of -0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6E)-6-(2-amino-2-oxo-1-pyridin-2-ylethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 44624480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).