[(6S)-2-(4-nitrophenoxy)sulfonyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate

C22H18N4O10S2 — CID 22798310

About [(6S)-2-(4-nitrophenoxy)sulfonyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate

[(6S)-2-(4-nitrophenoxy)sulfonyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate (PubChem CID 22798310) has the molecular formula C22H18N4O10S2 and a molecular weight of 562.54 g/mol. Its IUPAC name is [(6S)-2-(4-nitrophenoxy)sulfonyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate.

Molecular Properties

• Compound Name: [(6S)-2-(4-nitrophenoxy)sulfonyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
• PubChem CID: 22798310
• Molecular Formula: C22H18N4O10S2
• Molecular Weight: 562.54 g/mol
• Exact Mass: 562.05
• IUPAC Name: [(6S)-2-(4-nitrophenoxy)sulfonyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
• SMILES: CC(=O)OCC1=C(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)N2C(=O)C(/N=C/c3ccc([N+](=O)[O-])cc3)[C@@H]2SC1
• InChI: InChI=1S/C22H18N4O10S2/c1-13(27)35-11-15-12-37-21-19(23-10-14-2-4-16(5-3-14)25(29)30)20(28)24(21)22(15)38(33,34)36-18-8-6-17(7-9-18)26(31)32/h2-10,19,21H,11-12H2,1H3/b23-10+/t19?,21-/m0/s1
• InChIKey: NRFVVXKPNVRSCO-UYABPSSLSA-N
• XLogP: 2.39
• TPSA: 188.62 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.54
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6S)-2-(4-nitrophenoxy)sulfonyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?

The IUPAC name of [(6S)-2-(4-nitrophenoxy)sulfonyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate (CID 22798310) is [(6S)-2-(4-nitrophenoxy)sulfonyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate.

What is the SMILES notation for [(6S)-2-(4-nitrophenoxy)sulfonyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?

The canonical SMILES for [(6S)-2-(4-nitrophenoxy)sulfonyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate is CC(=O)OCC1=C(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)N2C(=O)C(/N=C/c3ccc([N+](=O)[O-])cc3)[C@@H]2SC1.

What is the InChIKey of [(6S)-2-(4-nitrophenoxy)sulfonyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?

The InChIKey is NRFVVXKPNVRSCO-UYABPSSLSA-N. The full InChI is InChI=1S/C22H18N4O10S2/c1-13(27)35-11-15-12-37-21-19(23-10-14-2-4-16(5-3-14)25(29)30)20(28)24(21)22(15)38(33,34)36-18-8-6-17(7-9-18)26(31)32/h2-10,19,21H,11-12H2,1H3/b23-10+/t19?,21-/m0/s1.

What are the key properties of [(6S)-2-(4-nitrophenoxy)sulfonyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?

[(6S)-2-(4-nitrophenoxy)sulfonyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate has a molecular weight of 562.54 g/mol, XLogP of 2.39, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S)-2-(4-nitrophenoxy)sulfonyl-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate is sourced from PubChem (CID 22798310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).