(5R,6R)-7-oxo-6-[(1S)-1-sulfooxyethyl]-3-[2-(1,2-thiazole-5-carbonylamino)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C15H17N3O8S3 — CID 88737956

IUPAC(5R,6R)-7-oxo-6-[(1S)-1-sulfooxyethyl]-3-[2-(1,2-thiazole-5-carbonylamino)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@H](OS(=O)(=O)O)[C@@H]1C(=O)N2C(C(=O)O)=C(SCCNC(=O)c3ccns3)C[C@H]12
InChIInChI=1S/C15H17N3O8S3/c1-7(26-29(23,24)25)11-8-6-10(12(15(21)22)18(8)14(11)20)27-5-4-16-13(19)9-2-3-17-28-9/h2-3,7-8,11H,4-6H2,1H3,(H,16,19)(H,21,22)(H,23,24,25)/t7-,8+,11-/m0/s1
InChIKeyGFHXQTDJWQUSSZ-RNSXUZJQSA-N
MW463.52 g/mol
LogP0.34
Rot. Bonds9

About (5R,6R)-7-oxo-6-[(1S)-1-sulfooxyethyl]-3-[2-(1,2-thiazole-5-carbonylamino)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6R)-7-oxo-6-[(1S)-1-sulfooxyethyl]-3-[2-(1,2-thiazole-5-carbonylamino)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 88737956) has the molecular formula C15H17N3O8S3 and a molecular weight of 463.52 g/mol. Its IUPAC name is (5R,6R)-7-oxo-6-[(1S)-1-sulfooxyethyl]-3-[2-(1,2-thiazole-5-carbonylamino)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6R)-7-oxo-6-[(1S)-1-sulfooxyethyl]-3-[2-(1,2-thiazole-5-carbonylamino)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID88737956
Molecular FormulaC15H17N3O8S3
Molecular Weight463.52 g/mol
Exact Mass463.02
IUPAC Name(5R,6R)-7-oxo-6-[(1S)-1-sulfooxyethyl]-3-[2-(1,2-thiazole-5-carbonylamino)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@H](OS(=O)(=O)O)[C@@H]1C(=O)N2C(C(=O)O)=C(SCCNC(=O)c3ccns3)C[C@H]12
InChIInChI=1S/C15H17N3O8S3/c1-7(26-29(23,24)25)11-8-6-10(12(15(21)22)18(8)14(11)20)27-5-4-16-13(19)9-2-3-17-28-9/h2-3,7-8,11H,4-6H2,1H3,(H,16,19)(H,21,22)(H,23,24,25)/t7-,8+,11-/m0/s1
InChIKeyGFHXQTDJWQUSSZ-RNSXUZJQSA-N
XLogP0.34
TPSA163.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (5R,6R)-7-oxo-6-[(1S)-1-sulfooxyethyl]-3-[2-(1,2-thiazole-5-carbonylamino)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(5R,6R)-3-methylsulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88674701
(5R,6S)-3-(2-acetamidoethylsulfanyl)-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70543122
(5R,6S)-3-[(E)-2-acetamidoethenyl]sulfanyl-7-oxo-6-(1-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88738500
(5R,6R)-3-(2-acetamidoethylsulfanyl)-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22816688
(5R,6S)-6-(1-hydroxyethyl)-3-[2-(methyliminomethylamino)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 169441459
6-[(1R)-1-hydroxyethyl]-7-oxo-3-propylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70822774
(5R,6R)-3-(2-acetamido-1-bromoethyl)sulfanyl-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22826377
(5R,6R)-3-(3-aminopropylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70540616
6-(1-hydroxyethyl)-3-(2-iodoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57265964
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[(1-methylpyridin-1-ium-2-yl)amino]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 134913843
[(1S)-1-[(5R,6R)-2-carboxy-3-[2-(5-methyltetrazol-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-6-yl]ethyl] sulfate;tetrabutylazanium
CID 88749355
(5R,6R)-3-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10390110

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-7-oxo-6-[(1S)-1-sulfooxyethyl]-3-[2-(1,2-thiazole-5-carbonylamino)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6R)-7-oxo-6-[(1S)-1-sulfooxyethyl]-3-[2-(1,2-thiazole-5-carbonylamino)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 88737956) is (5R,6R)-7-oxo-6-[(1S)-1-sulfooxyethyl]-3-[2-(1,2-thiazole-5-carbonylamino)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6R)-7-oxo-6-[(1S)-1-sulfooxyethyl]-3-[2-(1,2-thiazole-5-carbonylamino)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6R)-7-oxo-6-[(1S)-1-sulfooxyethyl]-3-[2-(1,2-thiazole-5-carbonylamino)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@H](OS(=O)(=O)O)[C@@H]1C(=O)N2C(C(=O)O)=C(SCCNC(=O)c3ccns3)C[C@H]12.
What is the InChIKey of (5R,6R)-7-oxo-6-[(1S)-1-sulfooxyethyl]-3-[2-(1,2-thiazole-5-carbonylamino)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is GFHXQTDJWQUSSZ-RNSXUZJQSA-N. The full InChI is InChI=1S/C15H17N3O8S3/c1-7(26-29(23,24)25)11-8-6-10(12(15(21)22)18(8)14(11)20)27-5-4-16-13(19)9-2-3-17-28-9/h2-3,7-8,11H,4-6H2,1H3,(H,16,19)(H,21,22)(H,23,24,25)/t7-,8+,11-/m0/s1.
What are the key properties of (5R,6R)-7-oxo-6-[(1S)-1-sulfooxyethyl]-3-[2-(1,2-thiazole-5-carbonylamino)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6R)-7-oxo-6-[(1S)-1-sulfooxyethyl]-3-[2-(1,2-thiazole-5-carbonylamino)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 463.52 g/mol, XLogP of 0.34, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-7-oxo-6-[(1S)-1-sulfooxyethyl]-3-[2-(1,2-thiazole-5-carbonylamino)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 88737956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).