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

C27H33N5O8S2Si — CID 154428859

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

(5R,6S)-3-[7-[[tert-butyl(dimethyl)silyl]sulfamoyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 154428859) has the molecular formula C27H33N5O8S2Si and a molecular weight of 647.81 g/mol. Its IUPAC name is (5R,6S)-3-[7-[[tert-butyl(dimethyl)silyl]sulfamoyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-3-[7-[[tert-butyl(dimethyl)silyl]sulfamoyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 154428859
• Molecular Formula: C27H33N5O8S2Si
• Molecular Weight: 647.81 g/mol
• Exact Mass: 647.15
• IUPAC Name: (5R,6S)-3-[7-[[tert-butyl(dimethyl)silyl]sulfamoyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cn4cnc(S(=O)(=O)N[Si](C)(C)C(C)(C)C)c4s3)C(Cc3ccc([N+](=O)[O-])cc3)[C@H]12
• InChI: InChI=1S/C27H33N5O8S2Si/c1-14(33)19-21-17(11-15-7-9-16(10-8-15)32(37)38)20(22(26(35)36)31(21)24(19)34)18-12-30-13-28-23(25(30)41-18)42(39,40)29-43(5,6)27(2,3)4/h7-10,12-14,17,19,21,29,33H,11H2,1-6H3,(H,35,36)/t14-,17?,19-,21-/m1/s1
• InChIKey: ZOZNVEZPASEBKA-KGNBNYBNSA-N
• XLogP: 3.46
• TPSA: 184.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.81
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of (5R,6S)-3-[7-[[tert-butyl(dimethyl)silyl]sulfamoyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 154428859) is (5R,6S)-3-[7-[[tert-butyl(dimethyl)silyl]sulfamoyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

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

The canonical SMILES for (5R,6S)-3-[7-[[tert-butyl(dimethyl)silyl]sulfamoyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cn4cnc(S(=O)(=O)N[Si](C)(C)C(C)(C)C)c4s3)C(Cc3ccc([N+](=O)[O-])cc3)[C@H]12.

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

The InChIKey is ZOZNVEZPASEBKA-KGNBNYBNSA-N. The full InChI is InChI=1S/C27H33N5O8S2Si/c1-14(33)19-21-17(11-15-7-9-16(10-8-15)32(37)38)20(22(26(35)36)31(21)24(19)34)18-12-30-13-28-23(25(30)41-18)42(39,40)29-43(5,6)27(2,3)4/h7-10,12-14,17,19,21,29,33H,11H2,1-6H3,(H,35,36)/t14-,17?,19-,21-/m1/s1.

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

(5R,6S)-3-[7-[[tert-butyl(dimethyl)silyl]sulfamoyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 647.81 g/mol, XLogP of 3.46, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-3-[7-[[tert-butyl(dimethyl)silyl]sulfamoyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 154428859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).