(6S)-8-oxo-7-sulfanylimino-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C7H6N2O3S2 — CID 88728928

IUPAC(6S)-8-oxo-7-sulfanylimino-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(O)C1=CCS[C@H]2C(=NS)C(=O)N12
InChIInChI=1S/C7H6N2O3S2/c10-5-4(8-13)6-9(5)3(7(11)12)1-2-14-6/h1,6,13H,2H2,(H,11,12)/t6-/m0/s1
InChIKeyCTQVVFARQRFRKD-LURJTMIESA-N
MW230.27 g/mol
LogP0.16
Rot. Bonds1

About (6S)-8-oxo-7-sulfanylimino-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-8-oxo-7-sulfanylimino-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88728928) has the molecular formula C7H6N2O3S2 and a molecular weight of 230.27 g/mol. Its IUPAC name is (6S)-8-oxo-7-sulfanylimino-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-8-oxo-7-sulfanylimino-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID88728928
Molecular FormulaC7H6N2O3S2
Molecular Weight230.27 g/mol
Exact Mass229.98
IUPAC Name(6S)-8-oxo-7-sulfanylimino-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(O)C1=CCS[C@H]2C(=NS)C(=O)N12
InChIInChI=1S/C7H6N2O3S2/c10-5-4(8-13)6-9(5)3(7(11)12)1-2-14-6/h1,6,13H,2H2,(H,11,12)/t6-/m0/s1
InChIKeyCTQVVFARQRFRKD-LURJTMIESA-N
XLogP0.16
TPSA69.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-8-oxo-7-sulfanylimino-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-8-oxo-7-sulfanylimino-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88728928) is (6S)-8-oxo-7-sulfanylimino-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-8-oxo-7-sulfanylimino-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-8-oxo-7-sulfanylimino-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)C1=CCS[C@H]2C(=NS)C(=O)N12.
What is the InChIKey of (6S)-8-oxo-7-sulfanylimino-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is CTQVVFARQRFRKD-LURJTMIESA-N. The full InChI is InChI=1S/C7H6N2O3S2/c10-5-4(8-13)6-9(5)3(7(11)12)1-2-14-6/h1,6,13H,2H2,(H,11,12)/t6-/m0/s1.
What are the key properties of (6S)-8-oxo-7-sulfanylimino-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-8-oxo-7-sulfanylimino-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 230.27 g/mol, XLogP of 0.16, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-oxo-7-sulfanylimino-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88728928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).