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

C14H12N2O7S — CID 91481711

IUPAC(2S,3R,5R)-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylic acid
SMILESC[C@]1(C(=O)O)[C@H](C(=O)O)N2C(=O)C(=Cc3ccccn3)[C@H]2S1(=O)=O
InChIInChI=1S/C14H12N2O7S/c1-14(13(20)21)9(12(18)19)16-10(17)8(11(16)24(14,22)23)6-7-4-2-3-5-15-7/h2-6,9,11H,1H3,(H,18,19)(H,20,21)/t9-,11+,14+/m0/s1
InChIKeySHFWWYYXSZDCPQ-DRCTWCGVSA-N
MW352.32 g/mol
LogP-0.64
Rot. Bonds3

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

(2S,3R,5R)-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylic acid (PubChem CID 91481711) has the molecular formula C14H12N2O7S and a molecular weight of 352.32 g/mol. Its IUPAC name is (2S,3R,5R)-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(2S,3R,5R)-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylic acid
PubChem CID91481711
Molecular FormulaC14H12N2O7S
Molecular Weight352.32 g/mol
Exact Mass352.04
IUPAC Name(2S,3R,5R)-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylic acid
SMILESC[C@]1(C(=O)O)[C@H](C(=O)O)N2C(=O)C(=Cc3ccccn3)[C@H]2S1(=O)=O
InChIInChI=1S/C14H12N2O7S/c1-14(13(20)21)9(12(18)19)16-10(17)8(11(16)24(14,22)23)6-7-4-2-3-5-15-7/h2-6,9,11H,1H3,(H,18,19)(H,20,21)/t9-,11+,14+/m0/s1
InChIKeySHFWWYYXSZDCPQ-DRCTWCGVSA-N
XLogP-0.64
TPSA141.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 5-0.64
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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Related Compounds

(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
(2S,6Z)-3,3-dimethyl-6-[(4-methyl-2-pyridinyl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70928322
(2S,3R,5R)-3-methyl-3-[(4-methylpiperazine-1-carbonyl)oxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 90892199
(2S,5R,6Z)-6-[(4-acetyl-2-pyridinyl)methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70928108
(2S,5R)-6-(isoquinolin-3-ylmethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 91398275
(2S,3R,5R)-3-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyloxymethyl]-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 90765365
(2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxo-1-pyridin-2-ylethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 91242876
benzhydryl (2S,5R,6Z)-3-methyl-3-[(4-nitrophenoxy)carbonyloxymethyl]-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 89108315
(2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-6-[(5-carbamoyl-2-pyridinyl)methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 44624765
(2S,5S,6Z)-3,3-dimethyl-4,4,7-trioxo-6-[(5-prop-2-enoxycarbonyl-2-pyridinyl)methylidene]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 59142421
(2S,5R)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 91031520
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R)-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylic acid?
The IUPAC name of (2S,3R,5R)-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylic acid (CID 91481711) is (2S,3R,5R)-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylic acid.
What is the SMILES notation for (2S,3R,5R)-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylic acid?
The canonical SMILES for (2S,3R,5R)-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylic acid is C[C@]1(C(=O)O)[C@H](C(=O)O)N2C(=O)C(=Cc3ccccn3)[C@H]2S1(=O)=O.
What is the InChIKey of (2S,3R,5R)-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylic acid?
The InChIKey is SHFWWYYXSZDCPQ-DRCTWCGVSA-N. The full InChI is InChI=1S/C14H12N2O7S/c1-14(13(20)21)9(12(18)19)16-10(17)8(11(16)24(14,22)23)6-7-4-2-3-5-15-7/h2-6,9,11H,1H3,(H,18,19)(H,20,21)/t9-,11+,14+/m0/s1.
What are the key properties of (2S,3R,5R)-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylic acid?
(2S,3R,5R)-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylic acid has a molecular weight of 352.32 g/mol, XLogP of -0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R)-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylic acid is sourced from PubChem (CID 91481711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).