(5R,6R)-3-[(Z)-2-acetamido-1-bromoethenyl]sulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C13H15BrN2O8S2 — CID 22826373

IUPAC(5R,6R)-3-[(Z)-2-acetamido-1-bromoethenyl]sulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(=O)N/C=C(\Br)SC1=C(C(=O)O)N2C(=O)[C@@H]([C@H](C)OS(=O)(=O)O)[C@H]2C1
InChIInChI=1S/C13H15BrN2O8S2/c1-5(24-26(21,22)23)10-7-3-8(25-9(14)4-15-6(2)17)11(13(19)20)16(7)12(10)18/h4-5,7,10H,3H2,1-2H3,(H,15,17)(H,19,20)(H,21,22,23)/b9-4+/t5-,7+,10-/m0/s1
InChIKeyCXLJIQSPJARXGG-IZUBCEEGSA-N
MW471.31 g/mol
LogP0.78
Rot. Bonds7

About (5R,6R)-3-[(Z)-2-acetamido-1-bromoethenyl]sulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6R)-3-[(Z)-2-acetamido-1-bromoethenyl]sulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 22826373) has the molecular formula C13H15BrN2O8S2 and a molecular weight of 471.31 g/mol. Its IUPAC name is (5R,6R)-3-[(Z)-2-acetamido-1-bromoethenyl]sulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6R)-3-[(Z)-2-acetamido-1-bromoethenyl]sulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID22826373
Molecular FormulaC13H15BrN2O8S2
Molecular Weight471.31 g/mol
Exact Mass469.95
IUPAC Name(5R,6R)-3-[(Z)-2-acetamido-1-bromoethenyl]sulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(=O)N/C=C(\Br)SC1=C(C(=O)O)N2C(=O)[C@@H]([C@H](C)OS(=O)(=O)O)[C@H]2C1
InChIInChI=1S/C13H15BrN2O8S2/c1-5(24-26(21,22)23)10-7-3-8(25-9(14)4-15-6(2)17)11(13(19)20)16(7)12(10)18/h4-5,7,10H,3H2,1-2H3,(H,15,17)(H,19,20)(H,21,22,23)/b9-4+/t5-,7+,10-/m0/s1
InChIKeyCXLJIQSPJARXGG-IZUBCEEGSA-N
XLogP0.78
TPSA150.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.31
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5R,6R)-3-[(Z)-2-acetamido-1-bromoethenyl]sulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-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)-3-[(Z)-2-acetamido-1-bromoethenyl]sulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6R)-3-[(Z)-2-acetamido-1-bromoethenyl]sulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 22826373) is (5R,6R)-3-[(Z)-2-acetamido-1-bromoethenyl]sulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6R)-3-[(Z)-2-acetamido-1-bromoethenyl]sulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6R)-3-[(Z)-2-acetamido-1-bromoethenyl]sulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(=O)N/C=C(\Br)SC1=C(C(=O)O)N2C(=O)[C@@H]([C@H](C)OS(=O)(=O)O)[C@H]2C1.
What is the InChIKey of (5R,6R)-3-[(Z)-2-acetamido-1-bromoethenyl]sulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is CXLJIQSPJARXGG-IZUBCEEGSA-N. The full InChI is InChI=1S/C13H15BrN2O8S2/c1-5(24-26(21,22)23)10-7-3-8(25-9(14)4-15-6(2)17)11(13(19)20)16(7)12(10)18/h4-5,7,10H,3H2,1-2H3,(H,15,17)(H,19,20)(H,21,22,23)/b9-4+/t5-,7+,10-/m0/s1.
What are the key properties of (5R,6R)-3-[(Z)-2-acetamido-1-bromoethenyl]sulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6R)-3-[(Z)-2-acetamido-1-bromoethenyl]sulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 471.31 g/mol, XLogP of 0.78, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-3-[(Z)-2-acetamido-1-bromoethenyl]sulfanyl-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 22826373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).