(4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(7-sulfamoylimidazo[5,1-b][1,3]thiazol-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C22H21N5O8S2 — CID 23388242

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

(4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(7-sulfamoylimidazo[5,1-b][1,3]thiazol-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 23388242) has the molecular formula C22H21N5O8S2 and a molecular weight of 547.57 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(7-sulfamoylimidazo[5,1-b][1,3]thiazol-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(7-sulfamoylimidazo[5,1-b][1,3]thiazol-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 23388242
• Molecular Formula: C22H21N5O8S2
• Molecular Weight: 547.57 g/mol
• Exact Mass: 547.08
• IUPAC Name: (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(7-sulfamoylimidazo[5,1-b][1,3]thiazol-2-yl)-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(S(N)(=O)=O)c4s3)[C@H](C)[C@H]12
• InChI: InChI=1S/C22H21N5O8S2/c1-10-15(14-7-25-9-24-19(21(25)36-14)37(23,33)34)18(26-17(10)16(11(2)28)20(26)29)22(30)35-8-12-3-5-13(6-4-12)27(31)32/h3-7,9-11,16-17,28H,8H2,1-2H3,(H2,23,33,34)/t10-,11+,16+,17+/m0/s1
• InChIKey: UAZASDZLORXRBK-YGSYIFCWSA-N
• XLogP: 1.26
• TPSA: 187.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.57
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(7-sulfamoylimidazo[5,1-b][1,3]thiazol-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(7-sulfamoylimidazo[5,1-b][1,3]thiazol-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 23388242) is (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(7-sulfamoylimidazo[5,1-b][1,3]thiazol-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

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

The canonical SMILES for (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(7-sulfamoylimidazo[5,1-b][1,3]thiazol-2-yl)-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(S(N)(=O)=O)c4s3)[C@H](C)[C@H]12.

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

The InChIKey is UAZASDZLORXRBK-YGSYIFCWSA-N. The full InChI is InChI=1S/C22H21N5O8S2/c1-10-15(14-7-25-9-24-19(21(25)36-14)37(23,33)34)18(26-17(10)16(11(2)28)20(26)29)22(30)35-8-12-3-5-13(6-4-12)27(31)32/h3-7,9-11,16-17,28H,8H2,1-2H3,(H2,23,33,34)/t10-,11+,16+,17+/m0/s1.

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

(4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(7-sulfamoylimidazo[5,1-b][1,3]thiazol-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 547.57 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(7-sulfamoylimidazo[5,1-b][1,3]thiazol-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 23388242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).