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

About prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-2-(1-methylimidazol-2-yl)-2-oxoethyl]-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-(1-methylimidazol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70347913) has the molecular formula C17H20BrN3O5S and a molecular weight of 458.33 g/mol. Its IUPAC name is prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-2-(1-methylimidazol-2-yl)-2-oxoethyl]-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-(1-methylimidazol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID	70347913
Molecular Formula	C17H20BrN3O5S
Molecular Weight	458.33 g/mol
Exact Mass	457.03
IUPAC Name	prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-2-(1-methylimidazol-2-yl)-2-oxoethyl]-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)c3nccn3C)[C@H]2SC1(C)C
InChI	InChI=1S/C17H20BrN3O5S/c1-5-8-26-13(24)10-16(2,3)27-15-17(18,14(25)21(10)15)11(23)9(22)12-19-6-7-20(12)4/h5-7,10-11,15,23H,1,8H2,2-4H3/t10-,11?,15+,17-/m0/s1
InChIKey	OSCFBNAEZMJPAV-ZZOZFBADSA-N
XLogP	0.89
TPSA	101.73 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.33
LogP ≤ 5	0.89
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-2-(1-methylimidazol-2-yl)-2-oxoethyl]-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-(1-methylimidazol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70347913) is prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-2-(1-methylimidazol-2-yl)-2-oxoethyl]-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-(1-methylimidazol-2-yl)-2-oxoethyl]-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-(1-methylimidazol-2-yl)-2-oxoethyl]-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)c3nccn3C)[C@H]2SC1(C)C.

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

The InChIKey is OSCFBNAEZMJPAV-ZZOZFBADSA-N. The full InChI is InChI=1S/C17H20BrN3O5S/c1-5-8-26-13(24)10-16(2,3)27-15-17(18,14(25)21(10)15)11(23)9(22)12-19-6-7-20(12)4/h5-7,10-11,15,23H,1,8H2,2-4H3/t10-,11?,15+,17-/m0/s1.

What are the key properties of prop-2-enyl (2S,5R,6S)-6-bromo-6-[1-hydroxy-2-(1-methylimidazol-2-yl)-2-oxoethyl]-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-(1-methylimidazol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 458.33 g/mol, XLogP of 0.89, 6 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-(1-methylimidazol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70347913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).