prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-2-oxo-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C22H21BrN2O5S2 — CID 70347771

About prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-2-oxo-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-2-oxo-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70347771) has the molecular formula C22H21BrN2O5S2 and a molecular weight of 537.46 g/mol. Its IUPAC name is prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-2-oxo-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-2-oxo-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 70347771
• Molecular Formula: C22H21BrN2O5S2
• Molecular Weight: 537.46 g/mol
• Exact Mass: 536.01
• IUPAC Name: prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-2-oxo-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: C=CCOC(=O)[C@@H]1N2C(=O)[C@@](Br)(C(O)C(=O)c3csc(-c4ccccc4)n3)[C@H]2SC1(C)C
• InChI: InChI=1S/C22H21BrN2O5S2/c1-4-10-30-18(28)15-21(2,3)32-20-22(23,19(29)25(15)20)16(27)14(26)13-11-31-17(24-13)12-8-6-5-7-9-12/h4-9,11,15-16,20,27H,1,10H2,2-3H3/t15-,16?,20+,22-/m0/s1
• InChIKey: UHLFGBYFPOESGQ-CZDVHETISA-N
• XLogP: 3.28
• TPSA: 96.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.46
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-2-oxo-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-2-oxo-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70347771) is prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-2-oxo-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-2-oxo-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-2-oxo-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C=CCOC(=O)[C@@H]1N2C(=O)[C@@](Br)(C(O)C(=O)c3csc(-c4ccccc4)n3)[C@H]2SC1(C)C.

What is the InChIKey of prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-2-oxo-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is UHLFGBYFPOESGQ-CZDVHETISA-N. The full InChI is InChI=1S/C22H21BrN2O5S2/c1-4-10-30-18(28)15-21(2,3)32-20-22(23,19(29)25(15)20)16(27)14(26)13-11-31-17(24-13)12-8-6-5-7-9-12/h4-9,11,15-16,20,27H,1,10H2,2-3H3/t15-,16?,20+,22-/m0/s1.

What are the key properties of prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-2-oxo-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-2-oxo-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 537.46 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-2-oxo-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70347771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).