(6R,7Z)-3-methyl-5,5,8-trioxo-7-(2-oxopropylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C11H11NO6S — CID 56641342

IUPAC(6R,7Z)-3-methyl-5,5,8-trioxo-7-(2-oxopropylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)/C=C1/C(=O)N2C(C(=O)O)=C(C)CS(=O)(=O)[C@H]12
InChIInChI=1S/C11H11NO6S/c1-5-4-19(17,18)10-7(3-6(2)13)9(14)12(10)8(5)11(15)16/h3,10H,4H2,1-2H3,(H,15,16)/b7-3-/t10-/m1/s1
InChIKeyCURINMFCZQTCEU-WXGCRTCVSA-N
MW285.28 g/mol
LogP-0.54
Rot. Bonds2

About (6R,7Z)-3-methyl-5,5,8-trioxo-7-(2-oxopropylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7Z)-3-methyl-5,5,8-trioxo-7-(2-oxopropylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 56641342) has the molecular formula C11H11NO6S and a molecular weight of 285.28 g/mol. Its IUPAC name is (6R,7Z)-3-methyl-5,5,8-trioxo-7-(2-oxopropylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7Z)-3-methyl-5,5,8-trioxo-7-(2-oxopropylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID56641342
Molecular FormulaC11H11NO6S
Molecular Weight285.28 g/mol
Exact Mass285.03
IUPAC Name(6R,7Z)-3-methyl-5,5,8-trioxo-7-(2-oxopropylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)/C=C1/C(=O)N2C(C(=O)O)=C(C)CS(=O)(=O)[C@H]12
InChIInChI=1S/C11H11NO6S/c1-5-4-19(17,18)10-7(3-6(2)13)9(14)12(10)8(5)11(15)16/h3,10H,4H2,1-2H3,(H,15,16)/b7-3-/t10-/m1/s1
InChIKeyCURINMFCZQTCEU-WXGCRTCVSA-N
XLogP-0.54
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6R,7Z)-3-methyl-5,5,8-trioxo-7-(2-oxopropylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(6S,7S)-7-chloro-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22848771
(6R,7Z)-3-(acetyloxymethyl)-7-benzylidene-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10452186
3-(hydroxymethyl)-5,5,8-trioxo-7-propan-2-ylidene-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 21138936
(6R,7Z)-3-(acetyloxymethyl)-5,5,8-trioxo-7-(1,3-thiazol-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 44624145
(2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(2-oxopropylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70481788
(6S)-7-(2-ethoxycarbonylcyclopropyl)-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67658384
sodium (6R,7E)-5,5,8-trioxo-3-phenylsulfanyl-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 101186229
(6R,7Z)-3-methylsulfanyl-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 91932012
tert-butyl 3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67833811
tert-butyl 7-[1,5-bis(trimethylsilyl)penta-1,4-diyn-3-ylidene]-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 25137136
benzhydryl (6R,7Z)-5,5,8-trioxo-7-(pyridin-2-ylmethylidene)-3-trimethylstannyl-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11365682
3-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;trihydrate
CID 141132897

Frequently Asked Questions

What is the IUPAC name of (6R,7Z)-3-methyl-5,5,8-trioxo-7-(2-oxopropylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7Z)-3-methyl-5,5,8-trioxo-7-(2-oxopropylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 56641342) is (6R,7Z)-3-methyl-5,5,8-trioxo-7-(2-oxopropylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7Z)-3-methyl-5,5,8-trioxo-7-(2-oxopropylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7Z)-3-methyl-5,5,8-trioxo-7-(2-oxopropylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)/C=C1/C(=O)N2C(C(=O)O)=C(C)CS(=O)(=O)[C@H]12.
What is the InChIKey of (6R,7Z)-3-methyl-5,5,8-trioxo-7-(2-oxopropylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is CURINMFCZQTCEU-WXGCRTCVSA-N. The full InChI is InChI=1S/C11H11NO6S/c1-5-4-19(17,18)10-7(3-6(2)13)9(14)12(10)8(5)11(15)16/h3,10H,4H2,1-2H3,(H,15,16)/b7-3-/t10-/m1/s1.
What are the key properties of (6R,7Z)-3-methyl-5,5,8-trioxo-7-(2-oxopropylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7Z)-3-methyl-5,5,8-trioxo-7-(2-oxopropylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 285.28 g/mol, XLogP of -0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7Z)-3-methyl-5,5,8-trioxo-7-(2-oxopropylidene)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 56641342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).