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

C15H19BrN2O8S2 — CID 22826371

IUPAC(5R,6R)-3-[(Z)-2-acetamido-1-bromoethenyl]sulfanyl-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCCOS(=O)(=O)O[C@@H](C)[C@@H]1C(=O)N2C(C(=O)O)=C(S/C(Br)=C/NC(C)=O)C[C@H]12
InChIInChI=1S/C15H19BrN2O8S2/c1-4-25-28(23,24)26-7(2)12-9-5-10(27-11(16)6-17-8(3)19)13(15(21)22)18(9)14(12)20/h6-7,9,12H,4-5H2,1-3H3,(H,17,19)(H,21,22)/b11-6+/t7-,9+,12-/m0/s1
InChIKeyQHPFBAXYTVKLBE-RVAWZTAPSA-N
MW499.36 g/mol
LogP1.26
Rot. Bonds9

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

(5R,6R)-3-[(Z)-2-acetamido-1-bromoethenyl]sulfanyl-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 22826371) has the molecular formula C15H19BrN2O8S2 and a molecular weight of 499.36 g/mol. Its IUPAC name is (5R,6R)-3-[(Z)-2-acetamido-1-bromoethenyl]sulfanyl-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6R)-3-[(Z)-2-acetamido-1-bromoethenyl]sulfanyl-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID22826371
Molecular FormulaC15H19BrN2O8S2
Molecular Weight499.36 g/mol
Exact Mass497.98
IUPAC Name(5R,6R)-3-[(Z)-2-acetamido-1-bromoethenyl]sulfanyl-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCCOS(=O)(=O)O[C@@H](C)[C@@H]1C(=O)N2C(C(=O)O)=C(S/C(Br)=C/NC(C)=O)C[C@H]12
InChIInChI=1S/C15H19BrN2O8S2/c1-4-25-28(23,24)26-7(2)12-9-5-10(27-11(16)6-17-8(3)19)13(15(21)22)18(9)14(12)20/h6-7,9,12H,4-5H2,1-3H3,(H,17,19)(H,21,22)/b11-6+/t7-,9+,12-/m0/s1
InChIKeyQHPFBAXYTVKLBE-RVAWZTAPSA-N
XLogP1.26
TPSA139.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.36
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (5R,6R)-3-[(Z)-2-acetamido-1-bromoethenyl]sulfanyl-6-[(1S)-1-ethoxysulfonyloxyethyl]-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)-3-[(Z)-2-acetamido-1-bromoethenyl]sulfanyl-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6R)-3-[(Z)-2-acetamido-1-bromoethenyl]sulfanyl-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 22826371) is (5R,6R)-3-[(Z)-2-acetamido-1-bromoethenyl]sulfanyl-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-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-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6R)-3-[(Z)-2-acetamido-1-bromoethenyl]sulfanyl-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CCOS(=O)(=O)O[C@@H](C)[C@@H]1C(=O)N2C(C(=O)O)=C(S/C(Br)=C/NC(C)=O)C[C@H]12.
What is the InChIKey of (5R,6R)-3-[(Z)-2-acetamido-1-bromoethenyl]sulfanyl-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is QHPFBAXYTVKLBE-RVAWZTAPSA-N. The full InChI is InChI=1S/C15H19BrN2O8S2/c1-4-25-28(23,24)26-7(2)12-9-5-10(27-11(16)6-17-8(3)19)13(15(21)22)18(9)14(12)20/h6-7,9,12H,4-5H2,1-3H3,(H,17,19)(H,21,22)/b11-6+/t7-,9+,12-/m0/s1.
What are the key properties of (5R,6R)-3-[(Z)-2-acetamido-1-bromoethenyl]sulfanyl-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6R)-3-[(Z)-2-acetamido-1-bromoethenyl]sulfanyl-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 499.36 g/mol, XLogP of 1.26, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-3-[(Z)-2-acetamido-1-bromoethenyl]sulfanyl-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 22826371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).