sodium (5R,6Z)-3-methyl-6-[(1-methyltriazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C11H9N4NaO3S — CID 139704178

IUPACsodium (5R,6Z)-3-methyl-6-[(1-methyltriazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3cn(C)nn3)[C@H]2S1.[Na+]
InChIInChI=1S/C11H10N4O3S.Na/c1-5-8(11(17)18)15-9(16)7(10(15)19-5)3-6-4-14(2)13-12-6;/h3-4,10H,1-2H3,(H,17,18);/q;+1/p-1/b7-3-;/t10-;/m1./s1
InChIKeyAIJHTEURSHJPOU-RLRVVKEKSA-M
MW300.28 g/mol
LogP-3.90
Rot. Bonds2

About sodium (5R,6Z)-3-methyl-6-[(1-methyltriazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (5R,6Z)-3-methyl-6-[(1-methyltriazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 139704178) has the molecular formula C11H9N4NaO3S and a molecular weight of 300.28 g/mol. Its IUPAC name is sodium (5R,6Z)-3-methyl-6-[(1-methyltriazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (5R,6Z)-3-methyl-6-[(1-methyltriazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID139704178
Molecular FormulaC11H9N4NaO3S
Molecular Weight300.28 g/mol
Exact Mass300.03
IUPAC Namesodium (5R,6Z)-3-methyl-6-[(1-methyltriazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3cn(C)nn3)[C@H]2S1.[Na+]
InChIInChI=1S/C11H10N4O3S.Na/c1-5-8(11(17)18)15-9(16)7(10(15)19-5)3-6-4-14(2)13-12-6;/h3-4,10H,1-2H3,(H,17,18);/q;+1/p-1/b7-3-;/t10-;/m1./s1
InChIKeyAIJHTEURSHJPOU-RLRVVKEKSA-M
XLogP-3.90
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 5-3.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

sodium (6Z)-6-ethylidene-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 139643590
(6E)-6-[(1-methyltriazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10469211
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[1-(1-methyltriazol-4-yl)prop-1-en-2-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57100333
sodium (5S)-7-oxo-6-(pyrazin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70484765
ethyl 3-(1-methyltriazol-4-yl)prop-2-enoate
CID 123774652
(5R,6Z)-6-[[1-[2-(2,2-dimethylpropanoyloxy)ethyl]triazol-4-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67826064
(5R)-6-[(1-methylpyrazol-3-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67901780
(E)-2-methyl-3-(1-methyltriazol-4-yl)prop-2-enoyl chloride
CID 88503766
sodium (6E)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]thiazin-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23700850
(6R,7Z)-3,4-dimethyl-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 91931347
[(E)-(1-methyltriazol-4-yl)methylideneamino] acetate
CID 87078643
(6R,7Z)-3-(acetyloxymethyl)-7-benzylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 91929127

Frequently Asked Questions

What is the IUPAC name of sodium (5R,6Z)-3-methyl-6-[(1-methyltriazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of sodium (5R,6Z)-3-methyl-6-[(1-methyltriazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 139704178) is sodium (5R,6Z)-3-methyl-6-[(1-methyltriazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sodium (5R,6Z)-3-methyl-6-[(1-methyltriazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sodium (5R,6Z)-3-methyl-6-[(1-methyltriazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC1=C(C(=O)[O-])N2C(=O)/C(=C/c3cn(C)nn3)[C@H]2S1.[Na+].
What is the InChIKey of sodium (5R,6Z)-3-methyl-6-[(1-methyltriazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is AIJHTEURSHJPOU-RLRVVKEKSA-M. The full InChI is InChI=1S/C11H10N4O3S.Na/c1-5-8(11(17)18)15-9(16)7(10(15)19-5)3-6-4-14(2)13-12-6;/h3-4,10H,1-2H3,(H,17,18);/q;+1/p-1/b7-3-;/t10-;/m1./s1.
What are the key properties of sodium (5R,6Z)-3-methyl-6-[(1-methyltriazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sodium (5R,6Z)-3-methyl-6-[(1-methyltriazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 300.28 g/mol, XLogP of -3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (5R,6Z)-3-methyl-6-[(1-methyltriazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 139704178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).