(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

C18H18N2O7S — CID 59142421

About (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

(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 (PubChem CID 59142421) has the molecular formula C18H18N2O7S and a molecular weight of 406.42 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 59142421
• Molecular Formula: C18H18N2O7S
• Molecular Weight: 406.42 g/mol
• Exact Mass: 406.08
• IUPAC Name: (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
• SMILES: C=CCOC(=O)c1ccc(/C=C2/C(=O)N3[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@@H]23)nc1
• InChI: InChI=1S/C18H18N2O7S/c1-4-7-27-17(24)10-5-6-11(19-9-10)8-12-14(21)20-13(16(22)23)18(2,3)28(25,26)15(12)20/h4-6,8-9,13,15H,1,7H2,2-3H3,(H,22,23)/b12-8-/t13-,15-/m0/s1
• InChIKey: FAUYIAAFJBJVHC-QFGWSVGLSA-N
• XLogP: 0.64
• TPSA: 130.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.42
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C=CCOC(=O)c1ccc(/C=C2/C(=O)N3[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@@H]23)nc1.

What is the InChIKey of (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?

The InChIKey is FAUYIAAFJBJVHC-QFGWSVGLSA-N. The full InChI is InChI=1S/C18H18N2O7S/c1-4-7-27-17(24)10-5-6-11(19-9-10)8-12-14(21)20-13(16(22)23)18(2,3)28(25,26)15(12)20/h4-6,8-9,13,15H,1,7H2,2-3H3,(H,22,23)/b12-8-/t13-,15-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 406.42 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 59142421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).