(6S)-7-amino-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]octane-2-carboxylic acid

C6H8N2O3S2 — CID 88848079

IUPAC(6S)-7-amino-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
SMILESNC1C(=O)N2C(C(=O)O)CSS[C@@H]12
InChIInChI=1S/C6H8N2O3S2/c7-3-4(9)8-2(6(10)11)1-12-13-5(3)8/h2-3,5H,1,7H2,(H,10,11)/t2?,3?,5-/m0/s1
InChIKeySLQFEHFFHQRIIK-VCVVDONISA-N
MW220.27 g/mol
LogP-0.67
Rot. Bonds1

About (6S)-7-amino-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]octane-2-carboxylic acid

(6S)-7-amino-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]octane-2-carboxylic acid (PubChem CID 88848079) has the molecular formula C6H8N2O3S2 and a molecular weight of 220.27 g/mol. Its IUPAC name is (6S)-7-amino-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]octane-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-amino-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
PubChem CID88848079
Molecular FormulaC6H8N2O3S2
Molecular Weight220.27 g/mol
Exact Mass220.00
IUPAC Name(6S)-7-amino-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
SMILESNC1C(=O)N2C(C(=O)O)CSS[C@@H]12
InChIInChI=1S/C6H8N2O3S2/c7-3-4(9)8-2(6(10)11)1-12-13-5(3)8/h2-3,5H,1,7H2,(H,10,11)/t2?,3?,5-/m0/s1
InChIKeySLQFEHFFHQRIIK-VCVVDONISA-N
XLogP-0.67
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6S)-7-amino-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]octane-2-carboxylic acid with MolForge

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Related Compounds

(6R)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 154182668
(2S,5S,6S)-6-amino-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 93495556
(3R,6S,7aR)-6-amino-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
CID 99943676
(2S,6R,7R)-7-amino-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 67588499
(2R,6S,7R)-7-amino-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 70631762
(2S,4S,5R,6R)-6-amino-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 90474430
(2S,5R,6R)-6-formamido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 102211620
azanium;(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;chloride
CID 25177356
6-amino-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid
CID 23458747
7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 71016765
(5R)-6-amino-3-methoxy-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 67928610
(3S,6S,8aR)-6-(3-aminopropyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
CID 143249458

Frequently Asked Questions

What is the IUPAC name of (6S)-7-amino-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
The IUPAC name of (6S)-7-amino-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]octane-2-carboxylic acid (CID 88848079) is (6S)-7-amino-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]octane-2-carboxylic acid.
What is the SMILES notation for (6S)-7-amino-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
The canonical SMILES for (6S)-7-amino-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]octane-2-carboxylic acid is NC1C(=O)N2C(C(=O)O)CSS[C@@H]12.
What is the InChIKey of (6S)-7-amino-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
The InChIKey is SLQFEHFFHQRIIK-VCVVDONISA-N. The full InChI is InChI=1S/C6H8N2O3S2/c7-3-4(9)8-2(6(10)11)1-12-13-5(3)8/h2-3,5H,1,7H2,(H,10,11)/t2?,3?,5-/m0/s1.
What are the key properties of (6S)-7-amino-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]octane-2-carboxylic acid?
(6S)-7-amino-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]octane-2-carboxylic acid has a molecular weight of 220.27 g/mol, XLogP of -0.67, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-amino-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]octane-2-carboxylic acid is sourced from PubChem (CID 88848079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).