1-phenoxyethyl (5R,6S)-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C14H12BrNO4S — CID 57124489

IUPAC1-phenoxyethyl (5R,6S)-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(OC(=O)C1=CS[C@@H]2[C@@H](Br)C(=O)N12)Oc1ccccc1
InChIInChI=1S/C14H12BrNO4S/c1-8(19-9-5-3-2-4-6-9)20-14(18)10-7-21-13-11(15)12(17)16(10)13/h2-8,11,13H,1H3/t8?,11-,13+/m0/s1
InChIKeyHCJPKXWEHGIYQX-XIWYHIBGSA-N
MW370.22 g/mol
LogP2.47
Rot. Bonds4

About 1-phenoxyethyl (5R,6S)-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

1-phenoxyethyl (5R,6S)-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 57124489) has the molecular formula C14H12BrNO4S and a molecular weight of 370.22 g/mol. Its IUPAC name is 1-phenoxyethyl (5R,6S)-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name1-phenoxyethyl (5R,6S)-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID57124489
Molecular FormulaC14H12BrNO4S
Molecular Weight370.22 g/mol
Exact Mass368.97
IUPAC Name1-phenoxyethyl (5R,6S)-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(OC(=O)C1=CS[C@@H]2[C@@H](Br)C(=O)N12)Oc1ccccc1
InChIInChI=1S/C14H12BrNO4S/c1-8(19-9-5-3-2-4-6-9)20-14(18)10-7-21-13-11(15)12(17)16(10)13/h2-8,11,13H,1H3/t8?,11-,13+/m0/s1
InChIKeyHCJPKXWEHGIYQX-XIWYHIBGSA-N
XLogP2.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.22
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenoxyethyl (5R,6S)-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of 1-phenoxyethyl (5R,6S)-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 57124489) is 1-phenoxyethyl (5R,6S)-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for 1-phenoxyethyl (5R,6S)-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for 1-phenoxyethyl (5R,6S)-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(OC(=O)C1=CS[C@@H]2[C@@H](Br)C(=O)N12)Oc1ccccc1.
What is the InChIKey of 1-phenoxyethyl (5R,6S)-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is HCJPKXWEHGIYQX-XIWYHIBGSA-N. The full InChI is InChI=1S/C14H12BrNO4S/c1-8(19-9-5-3-2-4-6-9)20-14(18)10-7-21-13-11(15)12(17)16(10)13/h2-8,11,13H,1H3/t8?,11-,13+/m0/s1.
What are the key properties of 1-phenoxyethyl (5R,6S)-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
1-phenoxyethyl (5R,6S)-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 370.22 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenoxyethyl (5R,6S)-6-bromo-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 57124489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).