[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino] (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C14H13N3O6S — CID 54476146

IUPAC[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino] (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCON=C(C(=O)NOC(=O)C1=CCS[C@H]2CC(=O)N12)c1ccco1
InChIInChI=1S/C14H13N3O6S/c1-21-15-12(9-3-2-5-22-9)13(19)16-23-14(20)8-4-6-24-11-7-10(18)17(8)11/h2-5,11H,6-7H2,1H3,(H,16,19)/t11-/m0/s1
InChIKeyXLSFNMGYQXMKTE-NSHDSACASA-N
MW351.34 g/mol
LogP0.39
Rot. Bonds4

About [[2-(furan-2-yl)-2-methoxyiminoacetyl]amino] (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino] (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54476146) has the molecular formula C14H13N3O6S and a molecular weight of 351.34 g/mol. Its IUPAC name is [[2-(furan-2-yl)-2-methoxyiminoacetyl]amino] (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino] (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID54476146
Molecular FormulaC14H13N3O6S
Molecular Weight351.34 g/mol
Exact Mass351.05
IUPAC Name[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino] (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCON=C(C(=O)NOC(=O)C1=CCS[C@H]2CC(=O)N12)c1ccco1
InChIInChI=1S/C14H13N3O6S/c1-21-15-12(9-3-2-5-22-9)13(19)16-23-14(20)8-4-6-24-11-7-10(18)17(8)11/h2-5,11H,6-7H2,1H3,(H,16,19)/t11-/m0/s1
InChIKeyXLSFNMGYQXMKTE-NSHDSACASA-N
XLogP0.39
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[2-(furan-2-yl)-2-methoxyiminoacetyl]amino] (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(6R,7R)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88747307
[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino] (6R)-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-4-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54044332
2-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]oxyacetic acid
CID 152568147
(2Z)-2-(furan-2-yl)-2-methoxyiminoacetamide
CID 19883955
1-acetyloxyethyl 3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 3379942
sodium (6S,7R)-3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131632591
3-(carbamoyloxymethyl)-8-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 45358172
potassium (6R,7R)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23697919
tetrasodium;pentakis((6S,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);hydride
CID 173122694
(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydroiodide
CID 131713478
sodium 8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23718998
(6R,7R)-7-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88763506

Frequently Asked Questions

What is the IUPAC name of [[2-(furan-2-yl)-2-methoxyiminoacetyl]amino] (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of [[2-(furan-2-yl)-2-methoxyiminoacetyl]amino] (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54476146) is [[2-(furan-2-yl)-2-methoxyiminoacetyl]amino] (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for [[2-(furan-2-yl)-2-methoxyiminoacetyl]amino] (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for [[2-(furan-2-yl)-2-methoxyiminoacetyl]amino] (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CON=C(C(=O)NOC(=O)C1=CCS[C@H]2CC(=O)N12)c1ccco1.
What is the InChIKey of [[2-(furan-2-yl)-2-methoxyiminoacetyl]amino] (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is XLSFNMGYQXMKTE-NSHDSACASA-N. The full InChI is InChI=1S/C14H13N3O6S/c1-21-15-12(9-3-2-5-22-9)13(19)16-23-14(20)8-4-6-24-11-7-10(18)17(8)11/h2-5,11H,6-7H2,1H3,(H,16,19)/t11-/m0/s1.
What are the key properties of [[2-(furan-2-yl)-2-methoxyiminoacetyl]amino] (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino] (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 351.34 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(furan-2-yl)-2-methoxyiminoacetyl]amino] (6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54476146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).