3-[2-(furan-2-yl)-2-oxo-1-sulfinoethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C13H11NO7S2 — CID 174861390

IUPAC3-[2-(furan-2-yl)-2-oxo-1-sulfinoethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(C(C(=O)c2ccco2)S(=O)O)CSC2CC(=O)N12
InChIInChI=1S/C13H11NO7S2/c15-8-4-9-14(8)10(13(17)18)6(5-22-9)12(23(19)20)11(16)7-2-1-3-21-7/h1-3,9,12H,4-5H2,(H,17,18)(H,19,20)
InChIKeyHBFCBBKTQZVRPA-UHFFFAOYSA-N
MW357.37 g/mol
LogP0.70
Rot. Bonds5

About 3-[2-(furan-2-yl)-2-oxo-1-sulfinoethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-[2-(furan-2-yl)-2-oxo-1-sulfinoethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 174861390) has the molecular formula C13H11NO7S2 and a molecular weight of 357.37 g/mol. Its IUPAC name is 3-[2-(furan-2-yl)-2-oxo-1-sulfinoethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(furan-2-yl)-2-oxo-1-sulfinoethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID174861390
Molecular FormulaC13H11NO7S2
Molecular Weight357.37 g/mol
Exact Mass357.00
IUPAC Name3-[2-(furan-2-yl)-2-oxo-1-sulfinoethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(C(C(=O)c2ccco2)S(=O)O)CSC2CC(=O)N12
InChIInChI=1S/C13H11NO7S2/c15-8-4-9-14(8)10(13(17)18)6(5-22-9)12(23(19)20)11(16)7-2-1-3-21-7/h1-3,9,12H,4-5H2,(H,17,18)(H,19,20)
InChIKeyHBFCBBKTQZVRPA-UHFFFAOYSA-N
XLogP0.70
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(furan-2-yl)-2-oxo-1-sulfinoethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of 3-[2-(furan-2-yl)-2-oxo-1-sulfinoethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 174861390) is 3-[2-(furan-2-yl)-2-oxo-1-sulfinoethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-[2-(furan-2-yl)-2-oxo-1-sulfinoethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 3-[2-(furan-2-yl)-2-oxo-1-sulfinoethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)C1=C(C(C(=O)c2ccco2)S(=O)O)CSC2CC(=O)N12.
What is the InChIKey of 3-[2-(furan-2-yl)-2-oxo-1-sulfinoethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is HBFCBBKTQZVRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO7S2/c15-8-4-9-14(8)10(13(17)18)6(5-22-9)12(23(19)20)11(16)7-2-1-3-21-7/h1-3,9,12H,4-5H2,(H,17,18)(H,19,20).
What are the key properties of 3-[2-(furan-2-yl)-2-oxo-1-sulfinoethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
3-[2-(furan-2-yl)-2-oxo-1-sulfinoethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 357.37 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(furan-2-yl)-2-oxo-1-sulfinoethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 174861390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).