ethyl (5R,6S)-3-(1,3-benzothiazol-2-ylsulfanyl)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C24H32N2O4S2Si — CID 25000003

About ethyl (5R,6S)-3-(1,3-benzothiazol-2-ylsulfanyl)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

ethyl (5R,6S)-3-(1,3-benzothiazol-2-ylsulfanyl)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 25000003) has the molecular formula C24H32N2O4S2Si and a molecular weight of 504.75 g/mol. Its IUPAC name is ethyl (5R,6S)-3-(1,3-benzothiazol-2-ylsulfanyl)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R,6S)-3-(1,3-benzothiazol-2-ylsulfanyl)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 25000003
• Molecular Formula: C24H32N2O4S2Si
• Molecular Weight: 504.75 g/mol
• Exact Mass: 504.16
• IUPAC Name: ethyl (5R,6S)-3-(1,3-benzothiazol-2-ylsulfanyl)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CCOC(=O)C1=C(Sc2nc3ccccc3s2)C[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N12
• InChI: InChI=1S/C24H32N2O4S2Si/c1-8-29-22(28)20-18(32-23-25-15-11-9-10-12-17(15)31-23)13-16-19(21(27)26(16)20)14(2)30-33(6,7)24(3,4)5/h9-12,14,16,19H,8,13H2,1-7H3/t14-,16-,19-/m1/s1
• InChIKey: LNILKRXILXHOPE-IDHHARJASA-N
• XLogP: 5.80
• TPSA: 68.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.75
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,6S)-3-(1,3-benzothiazol-2-ylsulfanyl)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of ethyl (5R,6S)-3-(1,3-benzothiazol-2-ylsulfanyl)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 25000003) is ethyl (5R,6S)-3-(1,3-benzothiazol-2-ylsulfanyl)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for ethyl (5R,6S)-3-(1,3-benzothiazol-2-ylsulfanyl)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for ethyl (5R,6S)-3-(1,3-benzothiazol-2-ylsulfanyl)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CCOC(=O)C1=C(Sc2nc3ccccc3s2)C[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N12.

What is the InChIKey of ethyl (5R,6S)-3-(1,3-benzothiazol-2-ylsulfanyl)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is LNILKRXILXHOPE-IDHHARJASA-N. The full InChI is InChI=1S/C24H32N2O4S2Si/c1-8-29-22(28)20-18(32-23-25-15-11-9-10-12-17(15)31-23)13-16-19(21(27)26(16)20)14(2)30-33(6,7)24(3,4)5/h9-12,14,16,19H,8,13H2,1-7H3/t14-,16-,19-/m1/s1.

What are the key properties of ethyl (5R,6S)-3-(1,3-benzothiazol-2-ylsulfanyl)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

ethyl (5R,6S)-3-(1,3-benzothiazol-2-ylsulfanyl)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 504.75 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6S)-3-(1,3-benzothiazol-2-ylsulfanyl)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 25000003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).