(2S,3S,5R)-3-methyl-7-oxo-3-[(1E,3E)-5-oxopenta-1,3-dienyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C12H13NO4S — CID 22873183

IUPAC(2S,3S,5R)-3-methyl-7-oxo-3-[(1E,3E)-5-oxopenta-1,3-dienyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@@]1(/C=C/C=C/C=O)S[C@@H]2CC(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C12H13NO4S/c1-12(5-3-2-4-6-14)10(11(16)17)13-8(15)7-9(13)18-12/h2-6,9-10H,7H2,1H3,(H,16,17)/b4-2+,5-3+/t9-,10+,12+/m1/s1
InChIKeyKTUVTYWGPJPMNZ-AZNCBKDXSA-N
MW267.31 g/mol
LogP0.81
Rot. Bonds4

About (2S,3S,5R)-3-methyl-7-oxo-3-[(1E,3E)-5-oxopenta-1,3-dienyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,3S,5R)-3-methyl-7-oxo-3-[(1E,3E)-5-oxopenta-1,3-dienyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 22873183) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is (2S,3S,5R)-3-methyl-7-oxo-3-[(1E,3E)-5-oxopenta-1,3-dienyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,5R)-3-methyl-7-oxo-3-[(1E,3E)-5-oxopenta-1,3-dienyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID22873183
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name(2S,3S,5R)-3-methyl-7-oxo-3-[(1E,3E)-5-oxopenta-1,3-dienyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@@]1(/C=C/C=C/C=O)S[C@@H]2CC(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C12H13NO4S/c1-12(5-3-2-4-6-14)10(11(16)17)13-8(15)7-9(13)18-12/h2-6,9-10H,7H2,1H3,(H,16,17)/b4-2+,5-3+/t9-,10+,12+/m1/s1
InChIKeyKTUVTYWGPJPMNZ-AZNCBKDXSA-N
XLogP0.81
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-3-methyl-7-oxo-3-[(1E,3E)-5-oxopenta-1,3-dienyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,3S,5R)-3-methyl-7-oxo-3-[(1E,3E)-5-oxopenta-1,3-dienyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 22873183) is (2S,3S,5R)-3-methyl-7-oxo-3-[(1E,3E)-5-oxopenta-1,3-dienyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,5R)-3-methyl-7-oxo-3-[(1E,3E)-5-oxopenta-1,3-dienyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,3S,5R)-3-methyl-7-oxo-3-[(1E,3E)-5-oxopenta-1,3-dienyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is C[C@@]1(/C=C/C=C/C=O)S[C@@H]2CC(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2S,3S,5R)-3-methyl-7-oxo-3-[(1E,3E)-5-oxopenta-1,3-dienyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is KTUVTYWGPJPMNZ-AZNCBKDXSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-12(5-3-2-4-6-14)10(11(16)17)13-8(15)7-9(13)18-12/h2-6,9-10H,7H2,1H3,(H,16,17)/b4-2+,5-3+/t9-,10+,12+/m1/s1.
What are the key properties of (2S,3S,5R)-3-methyl-7-oxo-3-[(1E,3E)-5-oxopenta-1,3-dienyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,3S,5R)-3-methyl-7-oxo-3-[(1E,3E)-5-oxopenta-1,3-dienyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 267.31 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-3-methyl-7-oxo-3-[(1E,3E)-5-oxopenta-1,3-dienyl]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 22873183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).