(4-nitrophenyl)methyl (4R)-4-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]-1,3-thiazolidine-3-carboxylate

C27H26N4O10S — CID 15117432

About (4-nitrophenyl)methyl (4R)-4-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]-1,3-thiazolidine-3-carboxylate

(4-nitrophenyl)methyl (4R)-4-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]-1,3-thiazolidine-3-carboxylate (PubChem CID 15117432) has the molecular formula C27H26N4O10S and a molecular weight of 598.59 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (4R)-4-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]-1,3-thiazolidine-3-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (4R)-4-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]-1,3-thiazolidine-3-carboxylate
• PubChem CID: 15117432
• Molecular Formula: C27H26N4O10S
• Molecular Weight: 598.59 g/mol
• Exact Mass: 598.14
• IUPAC Name: (4-nitrophenyl)methyl (4R)-4-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]-1,3-thiazolidine-3-carboxylate
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C([C@@H]3CSCN3C(=O)OCc3ccc([N+](=O)[O-])cc3)C[C@H]12
• InChI: InChI=1S/C27H26N4O10S/c1-15(32)23-21-10-20(22-13-42-14-28(22)27(35)41-12-17-4-8-19(9-5-17)31(38)39)24(29(21)25(23)33)26(34)40-11-16-2-6-18(7-3-16)30(36)37/h2-9,15,21-23,32H,10-14H2,1H3/t15-,21-,22+,23-/m1/s1
• InChIKey: AALWQSAWHIXBDM-MFAGAZIESA-N
• XLogP: 3.12
• TPSA: 182.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.59
LogP ≤ 5	3.12
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 (4R)-4-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]-1,3-thiazolidine-3-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (4R)-4-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]-1,3-thiazolidine-3-carboxylate (CID 15117432) is (4-nitrophenyl)methyl (4R)-4-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]-1,3-thiazolidine-3-carboxylate.

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

The canonical SMILES for (4-nitrophenyl)methyl (4R)-4-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]-1,3-thiazolidine-3-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C([C@@H]3CSCN3C(=O)OCc3ccc([N+](=O)[O-])cc3)C[C@H]12.

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

The InChIKey is AALWQSAWHIXBDM-MFAGAZIESA-N. The full InChI is InChI=1S/C27H26N4O10S/c1-15(32)23-21-10-20(22-13-42-14-28(22)27(35)41-12-17-4-8-19(9-5-17)31(38)39)24(29(21)25(23)33)26(34)40-11-16-2-6-18(7-3-16)30(36)37/h2-9,15,21-23,32H,10-14H2,1H3/t15-,21-,22+,23-/m1/s1.

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

(4-nitrophenyl)methyl (4R)-4-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]-1,3-thiazolidine-3-carboxylate has a molecular weight of 598.59 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (4R)-4-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 15117432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).