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

C15H16N2O5S — CID 44625058

IUPAC(2S,5R,6Z)-3,3-dimethyl-6-[(3-methyl-2-pyridinyl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCc1cccnc1/C=C1/C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12
InChIInChI=1S/C15H16N2O5S/c1-8-5-4-6-16-10(8)7-9-12(18)17-11(14(19)20)15(2,3)23(21,22)13(9)17/h4-7,11,13H,1-3H3,(H,19,20)/b9-7-/t11-,13+/m0/s1
InChIKeyUJRAGYRVVPAVIW-CTUARJNFSA-N
MW336.37 g/mol
LogP0.60
Rot. Bonds2

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

(2S,5R,6Z)-3,3-dimethyl-6-[(3-methyl-2-pyridinyl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 44625058) has the molecular formula C15H16N2O5S and a molecular weight of 336.37 g/mol. Its IUPAC name is (2S,5R,6Z)-3,3-dimethyl-6-[(3-methyl-2-pyridinyl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6Z)-3,3-dimethyl-6-[(3-methyl-2-pyridinyl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID44625058
Molecular FormulaC15H16N2O5S
Molecular Weight336.37 g/mol
Exact Mass336.08
IUPAC Name(2S,5R,6Z)-3,3-dimethyl-6-[(3-methyl-2-pyridinyl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCc1cccnc1/C=C1/C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12
InChIInChI=1S/C15H16N2O5S/c1-8-5-4-6-16-10(8)7-9-12(18)17-11(14(19)20)15(2,3)23(21,22)13(9)17/h4-7,11,13H,1-3H3,(H,19,20)/b9-7-/t11-,13+/m0/s1
InChIKeyUJRAGYRVVPAVIW-CTUARJNFSA-N
XLogP0.60
TPSA104.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,5R,6Z)-3,3-dimethyl-6-[(3-methyl-2-pyridinyl)methylidene]-4,4,7-trioxo-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,5R,6Z)-3,3-dimethyl-6-[(3-methyl-2-pyridinyl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6Z)-3,3-dimethyl-6-[(3-methyl-2-pyridinyl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 44625058) is (2S,5R,6Z)-3,3-dimethyl-6-[(3-methyl-2-pyridinyl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6Z)-3,3-dimethyl-6-[(3-methyl-2-pyridinyl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6Z)-3,3-dimethyl-6-[(3-methyl-2-pyridinyl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is Cc1cccnc1/C=C1/C(=O)N2[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]12.
What is the InChIKey of (2S,5R,6Z)-3,3-dimethyl-6-[(3-methyl-2-pyridinyl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is UJRAGYRVVPAVIW-CTUARJNFSA-N. The full InChI is InChI=1S/C15H16N2O5S/c1-8-5-4-6-16-10(8)7-9-12(18)17-11(14(19)20)15(2,3)23(21,22)13(9)17/h4-7,11,13H,1-3H3,(H,19,20)/b9-7-/t11-,13+/m0/s1.
What are the key properties of (2S,5R,6Z)-3,3-dimethyl-6-[(3-methyl-2-pyridinyl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6Z)-3,3-dimethyl-6-[(3-methyl-2-pyridinyl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 336.37 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6Z)-3,3-dimethyl-6-[(3-methyl-2-pyridinyl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 44625058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).