(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

C16H16N2O6S — CID 70928108

IUPAC(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
SMILESCC(=O)c1ccnc(/C=C2/C(=O)N3[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]23)c1
InChIInChI=1S/C16H16N2O6S/c1-8(19)9-4-5-17-10(6-9)7-11-13(20)18-12(15(21)22)16(2,3)25(23,24)14(11)18/h4-7,12,14H,1-3H3,(H,21,22)/b11-7-/t12-,14+/m0/s1
InChIKeyQJRYGIVPMUXFLF-KRPLBEJGSA-N
MW364.38 g/mol
LogP0.50
Rot. Bonds3

About (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

(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 (PubChem CID 70928108) has the molecular formula C16H16N2O6S and a molecular weight of 364.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70928108
Molecular FormulaC16H16N2O6S
Molecular Weight364.38 g/mol
Exact Mass364.07
IUPAC Name(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
SMILESCC(=O)c1ccnc(/C=C2/C(=O)N3[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]23)c1
InChIInChI=1S/C16H16N2O6S/c1-8(19)9-4-5-17-10(6-9)7-11-13(20)18-12(15(21)22)16(2,3)25(23,24)14(11)18/h4-7,12,14H,1-3H3,(H,21,22)/b11-7-/t12-,14+/m0/s1
InChIKeyQJRYGIVPMUXFLF-KRPLBEJGSA-N
XLogP0.50
TPSA121.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 50.50
H-Bond Donors ≤ 51
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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)c1ccnc(/C=C2/C(=O)N3[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@H]23)c1.
What is the InChIKey of (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?
The InChIKey is QJRYGIVPMUXFLF-KRPLBEJGSA-N. The full InChI is InChI=1S/C16H16N2O6S/c1-8(19)9-4-5-17-10(6-9)7-11-13(20)18-12(15(21)22)16(2,3)25(23,24)14(11)18/h4-7,12,14H,1-3H3,(H,21,22)/b11-7-/t12-,14+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 364.38 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70928108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).