sodium (6Z)-6-ethylidene-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C9H8NNaO3S — CID 139643590

IUPACsodium (6Z)-6-ethylidene-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC/C=C1/C(=O)N2C(C(=O)[O-])=C(C)SC12.[Na+]
InChIInChI=1S/C9H9NO3S.Na/c1-3-5-7(11)10-6(9(12)13)4(2)14-8(5)10;/h3,8H,1-2H3,(H,12,13);/q;+1/p-1/b5-3-;
InChIKeyOMOFWEHPMNLAIB-FBZPGIPVSA-M
MW233.22 g/mol
LogP-3.17
Rot. Bonds1

About sodium (6Z)-6-ethylidene-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (6Z)-6-ethylidene-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 139643590) has the molecular formula C9H8NNaO3S and a molecular weight of 233.22 g/mol. Its IUPAC name is sodium (6Z)-6-ethylidene-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (6Z)-6-ethylidene-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID139643590
Molecular FormulaC9H8NNaO3S
Molecular Weight233.22 g/mol
Exact Mass233.01
IUPAC Namesodium (6Z)-6-ethylidene-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC/C=C1/C(=O)N2C(C(=O)[O-])=C(C)SC12.[Na+]
InChIInChI=1S/C9H9NO3S.Na/c1-3-5-7(11)10-6(9(12)13)4(2)14-8(5)10;/h3,8H,1-2H3,(H,12,13);/q;+1/p-1/b5-3-;
InChIKeyOMOFWEHPMNLAIB-FBZPGIPVSA-M
XLogP-3.17
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 5-3.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium (6Z)-6-ethylidene-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

6-Ethylidene penem-3-carboxylic
CID 70447485
sodium (6R,7Z)-3-(acetyloxymethyl)-7-(2-methoxy-2-oxoethylidene)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23711703
disodium;(6R,7Z)-3-(acetyloxymethyl)-7-(carboxylatomethylidene)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 44284594
disodium;(2S,5R,6Z)-6-(carboxylatomethylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 44284736
(5R)-6-(1-fluoropropan-2-ylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57003283
(5R,6E)-6-(1-fluoropropan-2-ylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67872135
(5R,6Z)-6-(1-fluoropropan-2-ylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67872199
(5R,6Z)-6-ethylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11367980
sodium (6Z)-6-ethylidene-7-oxo-3-propyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23682912
3-Methyl-7-oxo-6-propan-2-ylidene-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 53635858
(5S)-6-ethylidene-3-ethylsulfinyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 53664983
(5S)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54068356

Frequently Asked Questions

What is the IUPAC name of sodium (6Z)-6-ethylidene-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of sodium (6Z)-6-ethylidene-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 139643590) is sodium (6Z)-6-ethylidene-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sodium (6Z)-6-ethylidene-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sodium (6Z)-6-ethylidene-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C/C=C1/C(=O)N2C(C(=O)[O-])=C(C)SC12.[Na+].
What is the InChIKey of sodium (6Z)-6-ethylidene-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is OMOFWEHPMNLAIB-FBZPGIPVSA-M. The full InChI is InChI=1S/C9H9NO3S.Na/c1-3-5-7(11)10-6(9(12)13)4(2)14-8(5)10;/h3,8H,1-2H3,(H,12,13);/q;+1/p-1/b5-3-;.
What are the key properties of sodium (6Z)-6-ethylidene-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sodium (6Z)-6-ethylidene-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 233.22 g/mol, XLogP of -3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (6Z)-6-ethylidene-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 139643590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).