(4-nitrophenyl)methyl (5R,6S)-3-[7-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C29H34N4O8SSi — CID 23388284

About (4-nitrophenyl)methyl (5R,6S)-3-[7-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (5R,6S)-3-[7-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 23388284) has the molecular formula C29H34N4O8SSi and a molecular weight of 626.76 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5R,6S)-3-[7-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (5R,6S)-3-[7-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 23388284
• Molecular Formula: C29H34N4O8SSi
• Molecular Weight: 626.76 g/mol
• Exact Mass: 626.19
• IUPAC Name: (4-nitrophenyl)methyl (5R,6S)-3-[7-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(c3cn4cnc(C(=O)CO[Si](C)(C)C(C)(C)C)c4s3)C[C@H]12
• InChI: InChI=1S/C29H34N4O8SSi/c1-16(34)23-20-11-19(25(32(20)26(23)36)28(37)40-13-17-7-9-18(10-8-17)33(38)39)22-12-31-15-30-24(27(31)42-22)21(35)14-41-43(5,6)29(2,3)4/h7-10,12,15-16,20,23,34H,11,13-14H2,1-6H3/t16-,20-,23-/m1/s1
• InChIKey: DTCJAECNIWKDGS-AYPBNUJASA-N
• XLogP: 4.57
• TPSA: 153.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.76
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (5R,6S)-3-[7-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (5R,6S)-3-[7-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 23388284) is (4-nitrophenyl)methyl (5R,6S)-3-[7-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (5R,6S)-3-[7-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (5R,6S)-3-[7-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(c3cn4cnc(C(=O)CO[Si](C)(C)C(C)(C)C)c4s3)C[C@H]12.

What is the InChIKey of (4-nitrophenyl)methyl (5R,6S)-3-[7-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is DTCJAECNIWKDGS-AYPBNUJASA-N. The full InChI is InChI=1S/C29H34N4O8SSi/c1-16(34)23-20-11-19(25(32(20)26(23)36)28(37)40-13-17-7-9-18(10-8-17)33(38)39)22-12-31-15-30-24(27(31)42-22)21(35)14-41-43(5,6)29(2,3)4/h7-10,12,15-16,20,23,34H,11,13-14H2,1-6H3/t16-,20-,23-/m1/s1.

What are the key properties of (4-nitrophenyl)methyl (5R,6S)-3-[7-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(4-nitrophenyl)methyl (5R,6S)-3-[7-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 626.76 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (5R,6S)-3-[7-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 23388284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).