prop-2-enyl (5R,6R)-3-[(4-bromo-2-chloro-6-methylphenoxy)methyl]-7-oxo-6-(2-oxopropyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C20H19BrClNO5S — CID 10051724

About prop-2-enyl (5R,6R)-3-[(4-bromo-2-chloro-6-methylphenoxy)methyl]-7-oxo-6-(2-oxopropyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (5R,6R)-3-[(4-bromo-2-chloro-6-methylphenoxy)methyl]-7-oxo-6-(2-oxopropyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 10051724) has the molecular formula C20H19BrClNO5S and a molecular weight of 500.80 g/mol. Its IUPAC name is prop-2-enyl (5R,6R)-3-[(4-bromo-2-chloro-6-methylphenoxy)methyl]-7-oxo-6-(2-oxopropyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5R,6R)-3-[(4-bromo-2-chloro-6-methylphenoxy)methyl]-7-oxo-6-(2-oxopropyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 10051724
• Molecular Formula: C20H19BrClNO5S
• Molecular Weight: 500.80 g/mol
• Exact Mass: 498.99
• IUPAC Name: prop-2-enyl (5R,6R)-3-[(4-bromo-2-chloro-6-methylphenoxy)methyl]-7-oxo-6-(2-oxopropyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C=CCOC(=O)C1=C(COc2c(C)cc(Br)cc2Cl)S[C@@H]2[C@H](CC(C)=O)C(=O)N12
• InChI: InChI=1S/C20H19BrClNO5S/c1-4-5-27-20(26)16-15(9-28-17-10(2)6-12(21)8-14(17)22)29-19-13(7-11(3)24)18(25)23(16)19/h4,6,8,13,19H,1,5,7,9H2,2-3H3/t13-,19-/m1/s1
• InChIKey: QWMLMFBORJHVGB-BFUOFWGJSA-N
• XLogP: 4.24
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.80
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6R)-3-[(4-bromo-2-chloro-6-methylphenoxy)methyl]-7-oxo-6-(2-oxopropyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of prop-2-enyl (5R,6R)-3-[(4-bromo-2-chloro-6-methylphenoxy)methyl]-7-oxo-6-(2-oxopropyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 10051724) is prop-2-enyl (5R,6R)-3-[(4-bromo-2-chloro-6-methylphenoxy)methyl]-7-oxo-6-(2-oxopropyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for prop-2-enyl (5R,6R)-3-[(4-bromo-2-chloro-6-methylphenoxy)methyl]-7-oxo-6-(2-oxopropyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for prop-2-enyl (5R,6R)-3-[(4-bromo-2-chloro-6-methylphenoxy)methyl]-7-oxo-6-(2-oxopropyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C(COc2c(C)cc(Br)cc2Cl)S[C@@H]2[C@H](CC(C)=O)C(=O)N12.

What is the InChIKey of prop-2-enyl (5R,6R)-3-[(4-bromo-2-chloro-6-methylphenoxy)methyl]-7-oxo-6-(2-oxopropyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is QWMLMFBORJHVGB-BFUOFWGJSA-N. The full InChI is InChI=1S/C20H19BrClNO5S/c1-4-5-27-20(26)16-15(9-28-17-10(2)6-12(21)8-14(17)22)29-19-13(7-11(3)24)18(25)23(16)19/h4,6,8,13,19H,1,5,7,9H2,2-3H3/t13-,19-/m1/s1.

What are the key properties of prop-2-enyl (5R,6R)-3-[(4-bromo-2-chloro-6-methylphenoxy)methyl]-7-oxo-6-(2-oxopropyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

prop-2-enyl (5R,6R)-3-[(4-bromo-2-chloro-6-methylphenoxy)methyl]-7-oxo-6-(2-oxopropyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 500.80 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R,6R)-3-[(4-bromo-2-chloro-6-methylphenoxy)methyl]-7-oxo-6-(2-oxopropyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 10051724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).