7-oxo-3-(3-sulfanylidenepropylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C9H9NO4S — CID 57059439

IUPAC7-oxo-3-(3-sulfanylidenepropylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESO=C(O)C1C(=CCC=S)OC2CC(=O)N21
InChIInChI=1S/C9H9NO4S/c11-6-4-7-10(6)8(9(12)13)5(14-7)2-1-3-15/h2-3,7-8H,1,4H2,(H,12,13)
InChIKeyQLAQWPIBFJWNRD-UHFFFAOYSA-N
MW227.24 g/mol
LogP0.30
Rot. Bonds3

About 7-oxo-3-(3-sulfanylidenepropylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

7-oxo-3-(3-sulfanylidenepropylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 57059439) has the molecular formula C9H9NO4S and a molecular weight of 227.24 g/mol. Its IUPAC name is 7-oxo-3-(3-sulfanylidenepropylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-oxo-3-(3-sulfanylidenepropylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID57059439
Molecular FormulaC9H9NO4S
Molecular Weight227.24 g/mol
Exact Mass227.03
IUPAC Name7-oxo-3-(3-sulfanylidenepropylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESO=C(O)C1C(=CCC=S)OC2CC(=O)N21
InChIInChI=1S/C9H9NO4S/c11-6-4-7-10(6)8(9(12)13)5(14-7)2-1-3-15/h2-3,7-8H,1,4H2,(H,12,13)
InChIKeyQLAQWPIBFJWNRD-UHFFFAOYSA-N
XLogP0.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 25201844
azane;(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 24721216
(2S,3Z,5S)-3-(2-aminoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 5460408
3-[2-[(2-aminoacetyl)amino]ethylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 162890309
(2R,5R)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 67610864
potassium (5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 129317596
(2R)-N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrochloride
CID 174943427
benzyl (2S,3Z,5S)-7-oxo-3-[2-(phenylmethoxycarbonylamino)ethylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22841078
(4-nitrophenyl)methyl (2R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 123713336
5-[(5R)-2-carboxyoxy-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]pentanoic acid
CID 67036142
(2R,3Z,5R,7Z)-3-(2-cyanoethylidene)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70483968
7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylic acid
CID 54545167

Frequently Asked Questions

What is the IUPAC name of 7-oxo-3-(3-sulfanylidenepropylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of 7-oxo-3-(3-sulfanylidenepropylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 57059439) is 7-oxo-3-(3-sulfanylidenepropylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for 7-oxo-3-(3-sulfanylidenepropylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for 7-oxo-3-(3-sulfanylidenepropylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is O=C(O)C1C(=CCC=S)OC2CC(=O)N21.
What is the InChIKey of 7-oxo-3-(3-sulfanylidenepropylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is QLAQWPIBFJWNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4S/c11-6-4-7-10(6)8(9(12)13)5(14-7)2-1-3-15/h2-3,7-8H,1,4H2,(H,12,13).
What are the key properties of 7-oxo-3-(3-sulfanylidenepropylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
7-oxo-3-(3-sulfanylidenepropylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 227.24 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-3-(3-sulfanylidenepropylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 57059439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).