6-(1-hydroxyethyl)-4-methyl-3-(2-methylsulfonyloxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C13H19NO7S2 — CID 57104783

IUPAC6-(1-hydroxyethyl)-4-methyl-3-(2-methylsulfonyloxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(O)C1C(=O)N2C(C(=O)O)=C(SCCOS(C)(=O)=O)C(C)C12
InChIInChI=1S/C13H19NO7S2/c1-6-9-8(7(2)15)12(16)14(9)10(13(17)18)11(6)22-5-4-21-23(3,19)20/h6-9,15H,4-5H2,1-3H3,(H,17,18)
InChIKeyCQISHZPLSZNMIR-UHFFFAOYSA-N
MW365.43 g/mol
LogP-0.15
Rot. Bonds7

About 6-(1-hydroxyethyl)-4-methyl-3-(2-methylsulfonyloxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

6-(1-hydroxyethyl)-4-methyl-3-(2-methylsulfonyloxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 57104783) has the molecular formula C13H19NO7S2 and a molecular weight of 365.43 g/mol. Its IUPAC name is 6-(1-hydroxyethyl)-4-methyl-3-(2-methylsulfonyloxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name6-(1-hydroxyethyl)-4-methyl-3-(2-methylsulfonyloxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID57104783
Molecular FormulaC13H19NO7S2
Molecular Weight365.43 g/mol
Exact Mass365.06
IUPAC Name6-(1-hydroxyethyl)-4-methyl-3-(2-methylsulfonyloxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(O)C1C(=O)N2C(C(=O)O)=C(SCCOS(C)(=O)=O)C(C)C12
InChIInChI=1S/C13H19NO7S2/c1-6-9-8(7(2)15)12(16)14(9)10(13(17)18)11(6)22-5-4-21-23(3,19)20/h6-9,15H,4-5H2,1-3H3,(H,17,18)
InChIKeyCQISHZPLSZNMIR-UHFFFAOYSA-N
XLogP-0.15
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 6-(1-hydroxyethyl)-4-methyl-3-(2-methylsulfonyloxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,5S,6S)-6-(1-hydroxyethyl)-3-(2-methoxy-2-oxoethyl)sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 138675187
(4R,6S)-3-[2-(dimethylamino)-2-iminoethyl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 126757693
(4R,5R,6R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[2-(2H-triazol-4-yl)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54499543
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[2-(1H-pyrazol-5-yl)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15475363
(4R,5S,6S)-3-[2-[1-(4-carboxybutyl)triazol-4-yl]ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 127045922
sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(2-oxo-2-propoxyethyl)sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 122174222
(4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3-methyl-2H-thiadiazol-4-yl)methylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57130482
(4R,5S,6R)-3-[(3,4-dichlorophenyl)sulfanylmethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22844162
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[1,2-a]pyrimidin-2-ylethylsulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15475373
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-imidazo[5,1-b][1,3]thiazol-5-ylethylsulfanyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57320462
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14084577
(4R,5S,6S)-3-(3-aminocyclobutyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 170261328

Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxyethyl)-4-methyl-3-(2-methylsulfonyloxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 6-(1-hydroxyethyl)-4-methyl-3-(2-methylsulfonyloxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 57104783) is 6-(1-hydroxyethyl)-4-methyl-3-(2-methylsulfonyloxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 6-(1-hydroxyethyl)-4-methyl-3-(2-methylsulfonyloxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 6-(1-hydroxyethyl)-4-methyl-3-(2-methylsulfonyloxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(O)C1C(=O)N2C(C(=O)O)=C(SCCOS(C)(=O)=O)C(C)C12.
What is the InChIKey of 6-(1-hydroxyethyl)-4-methyl-3-(2-methylsulfonyloxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is CQISHZPLSZNMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO7S2/c1-6-9-8(7(2)15)12(16)14(9)10(13(17)18)11(6)22-5-4-21-23(3,19)20/h6-9,15H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 6-(1-hydroxyethyl)-4-methyl-3-(2-methylsulfonyloxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
6-(1-hydroxyethyl)-4-methyl-3-(2-methylsulfonyloxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 365.43 g/mol, XLogP of -0.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroxyethyl)-4-methyl-3-(2-methylsulfonyloxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 57104783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).