(5S)-6-methoxy-7-oxo-3-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C7H7NO4S2 — CID 54248759

IUPAC(5S)-6-methoxy-7-oxo-3-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCOC1C(=O)N2C(C(=O)O)C(=S)S[C@@H]12
InChIInChI=1S/C7H7NO4S2/c1-12-3-4(9)8-2(6(10)11)7(13)14-5(3)8/h2-3,5H,1H3,(H,10,11)/t2?,3?,5-/m0/s1
InChIKeyQVFKXIGCRPORSQ-VCVVDONISA-N
MW233.27 g/mol
LogP-0.30
Rot. Bonds2

About (5S)-6-methoxy-7-oxo-3-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(5S)-6-methoxy-7-oxo-3-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 54248759) has the molecular formula C7H7NO4S2 and a molecular weight of 233.27 g/mol. Its IUPAC name is (5S)-6-methoxy-7-oxo-3-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(5S)-6-methoxy-7-oxo-3-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID54248759
Molecular FormulaC7H7NO4S2
Molecular Weight233.27 g/mol
Exact Mass232.98
IUPAC Name(5S)-6-methoxy-7-oxo-3-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCOC1C(=O)N2C(C(=O)O)C(=S)S[C@@H]12
InChIInChI=1S/C7H7NO4S2/c1-12-3-4(9)8-2(6(10)11)7(13)14-5(3)8/h2-3,5H,1H3,(H,10,11)/t2?,3?,5-/m0/s1
InChIKeyQVFKXIGCRPORSQ-VCVVDONISA-N
XLogP-0.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 53942261
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Frequently Asked Questions

What is the IUPAC name of (5S)-6-methoxy-7-oxo-3-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (5S)-6-methoxy-7-oxo-3-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 54248759) is (5S)-6-methoxy-7-oxo-3-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (5S)-6-methoxy-7-oxo-3-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (5S)-6-methoxy-7-oxo-3-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is COC1C(=O)N2C(C(=O)O)C(=S)S[C@@H]12.
What is the InChIKey of (5S)-6-methoxy-7-oxo-3-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is QVFKXIGCRPORSQ-VCVVDONISA-N. The full InChI is InChI=1S/C7H7NO4S2/c1-12-3-4(9)8-2(6(10)11)7(13)14-5(3)8/h2-3,5H,1H3,(H,10,11)/t2?,3?,5-/m0/s1.
What are the key properties of (5S)-6-methoxy-7-oxo-3-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(5S)-6-methoxy-7-oxo-3-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 233.27 g/mol, XLogP of -0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-methoxy-7-oxo-3-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 54248759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).