(2S,3R,5R,6Z)-3-formyl-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C14H12N2O6S — CID 44624985

IUPAC(2S,3R,5R,6Z)-3-formyl-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@]1(C=O)[C@H](C(=O)O)N2C(=O)/C(=C/c3ccccn3)[C@H]2S1(=O)=O
InChIInChI=1S/C14H12N2O6S/c1-14(7-17)10(13(19)20)16-11(18)9(12(16)23(14,21)22)6-8-4-2-3-5-15-8/h2-7,10,12H,1H3,(H,19,20)/b9-6-/t10-,12+,14-/m0/s1
InChIKeyXFMUZCZAHRKZDV-DPQHMVEXSA-N
MW336.33 g/mol
LogP-0.53
Rot. Bonds3

About (2S,3R,5R,6Z)-3-formyl-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,3R,5R,6Z)-3-formyl-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 44624985) has the molecular formula C14H12N2O6S and a molecular weight of 336.33 g/mol. Its IUPAC name is (2S,3R,5R,6Z)-3-formyl-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,5R,6Z)-3-formyl-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID44624985
Molecular FormulaC14H12N2O6S
Molecular Weight336.33 g/mol
Exact Mass336.04
IUPAC Name(2S,3R,5R,6Z)-3-formyl-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@]1(C=O)[C@H](C(=O)O)N2C(=O)/C(=C/c3ccccn3)[C@H]2S1(=O)=O
InChIInChI=1S/C14H12N2O6S/c1-14(7-17)10(13(19)20)16-11(18)9(12(16)23(14,21)22)6-8-4-2-3-5-15-8/h2-7,10,12H,1H3,(H,19,20)/b9-6-/t10-,12+,14-/m0/s1
InChIKeyXFMUZCZAHRKZDV-DPQHMVEXSA-N
XLogP-0.53
TPSA121.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3R,5R,6Z)-3-formyl-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,6Z)-3-formyl-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,3R,5R,6Z)-3-formyl-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 44624985) is (2S,3R,5R,6Z)-3-formyl-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,5R,6Z)-3-formyl-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,3R,5R,6Z)-3-formyl-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is C[C@]1(C=O)[C@H](C(=O)O)N2C(=O)/C(=C/c3ccccn3)[C@H]2S1(=O)=O.
What is the InChIKey of (2S,3R,5R,6Z)-3-formyl-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is XFMUZCZAHRKZDV-DPQHMVEXSA-N. The full InChI is InChI=1S/C14H12N2O6S/c1-14(7-17)10(13(19)20)16-11(18)9(12(16)23(14,21)22)6-8-4-2-3-5-15-8/h2-7,10,12H,1H3,(H,19,20)/b9-6-/t10-,12+,14-/m0/s1.
What are the key properties of (2S,3R,5R,6Z)-3-formyl-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,3R,5R,6Z)-3-formyl-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 336.33 g/mol, XLogP of -0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R,6Z)-3-formyl-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 44624985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).