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

C11H8N2O3S2 — CID 14829776

IUPAC(5R,6Z)-6-[(2-methyl-1,3-thiazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCc1nc(/C=C2/C(=O)N3C(C(=O)O)=CS[C@H]23)cs1
InChIInChI=1S/C11H8N2O3S2/c1-5-12-6(3-17-5)2-7-9(14)13-8(11(15)16)4-18-10(7)13/h2-4,10H,1H3,(H,15,16)/b7-2-/t10-/m1/s1
InChIKeyRZVJDSBXJQOLGX-RQVRIRCRSA-N
MW280.33 g/mol
LogP1.68
Rot. Bonds2

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

(5R,6Z)-6-[(2-methyl-1,3-thiazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 14829776) has the molecular formula C11H8N2O3S2 and a molecular weight of 280.33 g/mol. Its IUPAC name is (5R,6Z)-6-[(2-methyl-1,3-thiazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6Z)-6-[(2-methyl-1,3-thiazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID14829776
Molecular FormulaC11H8N2O3S2
Molecular Weight280.33 g/mol
Exact Mass280.00
IUPAC Name(5R,6Z)-6-[(2-methyl-1,3-thiazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCc1nc(/C=C2/C(=O)N3C(C(=O)O)=CS[C@H]23)cs1
InChIInChI=1S/C11H8N2O3S2/c1-5-12-6(3-17-5)2-7-9(14)13-8(11(15)16)4-18-10(7)13/h2-4,10H,1H3,(H,15,16)/b7-2-/t10-/m1/s1
InChIKeyRZVJDSBXJQOLGX-RQVRIRCRSA-N
XLogP1.68
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R,6Z)-6-[(2-methyl-1,3-thiazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(5R)-6-[(1-methylpyrazol-3-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67901780
(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,6E)-6-(imidazo[2,1-b][1,3]thiazol-6-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88664773
(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,6Z)-7-oxo-6-[(1-oxo-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)methylidene]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70012229
(5R)-6-(2,3-dihydropyrazolo[5,1-b][1,3]thiazol-6-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 68688223
(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
(5R,6Z)-6-[(7-methyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10452183
(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-(2-methoxyacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 74085453
sodium (5S)-7-oxo-6-(pyrazin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70484765
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

Frequently Asked Questions

What is the IUPAC name of (5R,6Z)-6-[(2-methyl-1,3-thiazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6Z)-6-[(2-methyl-1,3-thiazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 14829776) is (5R,6Z)-6-[(2-methyl-1,3-thiazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6Z)-6-[(2-methyl-1,3-thiazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6Z)-6-[(2-methyl-1,3-thiazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is Cc1nc(/C=C2/C(=O)N3C(C(=O)O)=CS[C@H]23)cs1.
What is the InChIKey of (5R,6Z)-6-[(2-methyl-1,3-thiazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is RZVJDSBXJQOLGX-RQVRIRCRSA-N. The full InChI is InChI=1S/C11H8N2O3S2/c1-5-12-6(3-17-5)2-7-9(14)13-8(11(15)16)4-18-10(7)13/h2-4,10H,1H3,(H,15,16)/b7-2-/t10-/m1/s1.
What are the key properties of (5R,6Z)-6-[(2-methyl-1,3-thiazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6Z)-6-[(2-methyl-1,3-thiazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 280.33 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6Z)-6-[(2-methyl-1,3-thiazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 14829776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).