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

C22H20N4O8S2 — CID 23388301

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

(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-3-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 23388301) has the molecular formula C22H20N4O8S2 and a molecular weight of 532.56 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-3-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-3-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 23388301
• Molecular Formula: C22H20N4O8S2
• Molecular Weight: 532.56 g/mol
• Exact Mass: 532.07
• IUPAC Name: (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-3-yl)-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(c3csc4c(S(C)(=O)=O)ncn34)C[C@H]12
• InChI: InChI=1S/C22H20N4O8S2/c1-11(27)17-15-7-14(16-9-35-21-19(36(2,32)33)23-10-24(16)21)18(25(15)20(17)28)22(29)34-8-12-3-5-13(6-4-12)26(30)31/h3-6,9-11,15,17,27H,7-8H2,1-2H3/t11-,15-,17-/m1/s1
• InChIKey: NBGLCGVXLXPDMW-RGYTYGDFSA-N
• XLogP: 1.77
• TPSA: 161.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.56
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	1
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 (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-3-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-3-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 23388301) is (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-3-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

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

The canonical SMILES for (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-3-yl)-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(c3csc4c(S(C)(=O)=O)ncn34)C[C@H]12.

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

The InChIKey is NBGLCGVXLXPDMW-RGYTYGDFSA-N. The full InChI is InChI=1S/C22H20N4O8S2/c1-11(27)17-15-7-14(16-9-35-21-19(36(2,32)33)23-10-24(16)21)18(25(15)20(17)28)22(29)34-8-12-3-5-13(6-4-12)26(30)31/h3-6,9-11,15,17,27H,7-8H2,1-2H3/t11-,15-,17-/m1/s1.

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

(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-3-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 532.56 g/mol, XLogP of 1.77, 7 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)-6-[(1R)-1-hydroxyethyl]-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-3-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 23388301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).