(5S,6Z)-6-[(1-methyl-5-oxopyrrolidin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C12H12N2O4S — CID 70435540

IUPAC(5S,6Z)-6-[(1-methyl-5-oxopyrrolidin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCN1C(=O)CCC1/C=C1/C(=O)N2C(C(=O)O)=CS[C@@H]12
InChIInChI=1S/C12H12N2O4S/c1-13-6(2-3-9(13)15)4-7-10(16)14-8(12(17)18)5-19-11(7)14/h4-6,11H,2-3H2,1H3,(H,17,18)/b7-4-/t6?,11-/m0/s1
InChIKeyNMJRTSCMDONLHM-LDIPRTKLSA-N
MW280.31 g/mol
LogP0.37
Rot. Bonds2

About (5S,6Z)-6-[(1-methyl-5-oxopyrrolidin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5S,6Z)-6-[(1-methyl-5-oxopyrrolidin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70435540) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is (5S,6Z)-6-[(1-methyl-5-oxopyrrolidin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5S,6Z)-6-[(1-methyl-5-oxopyrrolidin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID70435540
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name(5S,6Z)-6-[(1-methyl-5-oxopyrrolidin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCN1C(=O)CCC1/C=C1/C(=O)N2C(C(=O)O)=CS[C@@H]12
InChIInChI=1S/C12H12N2O4S/c1-13-6(2-3-9(13)15)4-7-10(16)14-8(12(17)18)5-19-11(7)14/h4-6,11H,2-3H2,1H3,(H,17,18)/b7-4-/t6?,11-/m0/s1
InChIKeyNMJRTSCMDONLHM-LDIPRTKLSA-N
XLogP0.37
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R,6Z)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14829784
(5R,6Z)-6-[(1-methyl-1,2,4-triazol-3-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14829824
(5R)-6-[(1-methyl-1,2,4-triazol-3-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67901816
(5R)-6-[(1-methylpyrazol-3-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67901780
(5R)-6-[(3-methyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-dien-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 66766921
6-(5,6-dihydro-4H-cyclopenta[b]furan-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 69135825
(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,6Z)-6-[(3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54671046
2-[(2-carboxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-6-ylidene)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylic acid
CID 142827200
(5R)-6-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 68684764
(5R,6Z)-6-(5,7-dihydro-4H-pyrazolo[1,5-c][1,3]thiazin-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 53317769
(6Z)-6-[(1-methylbenzotriazol-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70439565

Frequently Asked Questions

What is the IUPAC name of (5S,6Z)-6-[(1-methyl-5-oxopyrrolidin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5S,6Z)-6-[(1-methyl-5-oxopyrrolidin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70435540) is (5S,6Z)-6-[(1-methyl-5-oxopyrrolidin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5S,6Z)-6-[(1-methyl-5-oxopyrrolidin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5S,6Z)-6-[(1-methyl-5-oxopyrrolidin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CN1C(=O)CCC1/C=C1/C(=O)N2C(C(=O)O)=CS[C@@H]12.
What is the InChIKey of (5S,6Z)-6-[(1-methyl-5-oxopyrrolidin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is NMJRTSCMDONLHM-LDIPRTKLSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-13-6(2-3-9(13)15)4-7-10(16)14-8(12(17)18)5-19-11(7)14/h4-6,11H,2-3H2,1H3,(H,17,18)/b7-4-/t6?,11-/m0/s1.
What are the key properties of (5S,6Z)-6-[(1-methyl-5-oxopyrrolidin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5S,6Z)-6-[(1-methyl-5-oxopyrrolidin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 280.31 g/mol, XLogP of 0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6Z)-6-[(1-methyl-5-oxopyrrolidin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70435540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).