(5S,6Z)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C11H11N3O3S — CID 70503610

IUPAC(5S,6Z)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCn1cc(/C=C2/C(=O)N3C(C(=O)O)CS[C@@H]23)cn1
InChIInChI=1S/C11H11N3O3S/c1-13-4-6(3-12-13)2-7-9(15)14-8(11(16)17)5-18-10(7)14/h2-4,8,10H,5H2,1H3,(H,16,17)/b7-2-/t8?,10-/m0/s1
InChIKeyXOBZUFVYRHHNSS-GVQILWOUSA-N
MW265.29 g/mol
LogP0.17
Rot. Bonds2

About (5S,6Z)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(5S,6Z)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70503610) has the molecular formula C11H11N3O3S and a molecular weight of 265.29 g/mol. Its IUPAC name is (5S,6Z)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(5S,6Z)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID70503610
Molecular FormulaC11H11N3O3S
Molecular Weight265.29 g/mol
Exact Mass265.05
IUPAC Name(5S,6Z)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCn1cc(/C=C2/C(=O)N3C(C(=O)O)CS[C@@H]23)cn1
InChIInChI=1S/C11H11N3O3S/c1-13-4-6(3-12-13)2-7-9(15)14-8(11(16)17)5-18-10(7)14/h2-4,8,10H,5H2,1H3,(H,16,17)/b7-2-/t8?,10-/m0/s1
InChIKeyXOBZUFVYRHHNSS-GVQILWOUSA-N
XLogP0.17
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
anisole;(5R)-6-[(1,1-dioxo-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 67708316
3-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359473
(3S,9bR)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid
CID 816141
(2E,5E)-2,5-bis[(1-methylpyrazol-4-yl)methylidene]cyclopentan-1-one
CID 6211073
(2R)-1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 78922281
(2R,4R)-2-(1-methylimidazol-2-yl)-1,3-thiazolidine-3,4-dicarboxylic acid
CID 90730553
3-methyl-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4774640
(1E,4E)-1,5-bis(1-methylpyrazol-4-yl)penta-1,4-dien-3-one
CID 122177397
(2R,4R)-3-acetyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 759136
(3S,9bR)-6,7-dimethoxy-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylic acid
CID 828542
2-cyclopropyl-3-(1-methylpyrazol-4-yl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 63781185

Frequently Asked Questions

What is the IUPAC name of (5S,6Z)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (5S,6Z)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70503610) is (5S,6Z)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (5S,6Z)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (5S,6Z)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is Cn1cc(/C=C2/C(=O)N3C(C(=O)O)CS[C@@H]23)cn1.
What is the InChIKey of (5S,6Z)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is XOBZUFVYRHHNSS-GVQILWOUSA-N. The full InChI is InChI=1S/C11H11N3O3S/c1-13-4-6(3-12-13)2-7-9(15)14-8(11(16)17)5-18-10(7)14/h2-4,8,10H,5H2,1H3,(H,16,17)/b7-2-/t8?,10-/m0/s1.
What are the key properties of (5S,6Z)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(5S,6Z)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 265.29 g/mol, XLogP of 0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6Z)-6-[(1-methylpyrazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70503610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).