(5R,6R)-6-[(1S)-1-hydroxyethyl]-3-(1-methylimidazol-2-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C13H15N3O4S — CID 22828155

IUPAC(5R,6R)-6-[(1S)-1-hydroxyethyl]-3-(1-methylimidazol-2-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3nccn3C)C[C@H]12
InChIInChI=1S/C13H15N3O4S/c1-6(17)9-7-5-8(21-13-14-3-4-15(13)2)10(12(19)20)16(7)11(9)18/h3-4,6-7,9,17H,5H2,1-2H3,(H,19,20)/t6-,7+,9-/m0/s1
InChIKeyNCOAUJZAULNDMD-OOZYFLPDSA-N
MW309.35 g/mol
LogP0.42
Rot. Bonds4

About (5R,6R)-6-[(1S)-1-hydroxyethyl]-3-(1-methylimidazol-2-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6R)-6-[(1S)-1-hydroxyethyl]-3-(1-methylimidazol-2-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 22828155) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is (5R,6R)-6-[(1S)-1-hydroxyethyl]-3-(1-methylimidazol-2-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6R)-6-[(1S)-1-hydroxyethyl]-3-(1-methylimidazol-2-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID22828155
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name(5R,6R)-6-[(1S)-1-hydroxyethyl]-3-(1-methylimidazol-2-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3nccn3C)C[C@H]12
InChIInChI=1S/C13H15N3O4S/c1-6(17)9-7-5-8(21-13-14-3-4-15(13)2)10(12(19)20)16(7)11(9)18/h3-4,6-7,9,17H,5H2,1-2H3,(H,19,20)/t6-,7+,9-/m0/s1
InChIKeyNCOAUJZAULNDMD-OOZYFLPDSA-N
XLogP0.42
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5R,6R)-6-[(1S)-1-hydroxyethyl]-3-(1-methylimidazol-2-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-[(1S)-1-hydroxyethyl]-3-(1-methylimidazol-2-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6R)-6-[(1S)-1-hydroxyethyl]-3-(1-methylimidazol-2-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 22828155) is (5R,6R)-6-[(1S)-1-hydroxyethyl]-3-(1-methylimidazol-2-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6R)-6-[(1S)-1-hydroxyethyl]-3-(1-methylimidazol-2-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6R)-6-[(1S)-1-hydroxyethyl]-3-(1-methylimidazol-2-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3nccn3C)C[C@H]12.
What is the InChIKey of (5R,6R)-6-[(1S)-1-hydroxyethyl]-3-(1-methylimidazol-2-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is NCOAUJZAULNDMD-OOZYFLPDSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-6(17)9-7-5-8(21-13-14-3-4-15(13)2)10(12(19)20)16(7)11(9)18/h3-4,6-7,9,17H,5H2,1-2H3,(H,19,20)/t6-,7+,9-/m0/s1.
What are the key properties of (5R,6R)-6-[(1S)-1-hydroxyethyl]-3-(1-methylimidazol-2-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6R)-6-[(1S)-1-hydroxyethyl]-3-(1-methylimidazol-2-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 309.35 g/mol, XLogP of 0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-[(1S)-1-hydroxyethyl]-3-(1-methylimidazol-2-yl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 22828155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).