(4-nitrophenyl)methyl 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-fluorophenoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H18FN7O7S2 — CID 13138045

About (4-nitrophenyl)methyl 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-fluorophenoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-nitrophenyl)methyl 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-fluorophenoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 13138045) has the molecular formula C24H18FN7O7S2 and a molecular weight of 599.58 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-fluorophenoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-fluorophenoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 13138045
• Molecular Formula: C24H18FN7O7S2
• Molecular Weight: 599.58 g/mol
• Exact Mass: 599.07
• IUPAC Name: (4-nitrophenyl)methyl 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-fluorophenoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Nc1nc(/C(=N\Oc2ccc(F)cc2)C(=O)NC2C(=O)N3C(C(=O)OCc4ccc([N+](=O)[O-])cc4)=CCSC23)ns1
• InChI: InChI=1S/C24H18FN7O7S2/c25-13-3-7-15(8-4-13)39-29-17(19-28-24(26)41-30-19)20(33)27-18-21(34)31-16(9-10-40-22(18)31)23(35)38-11-12-1-5-14(6-2-12)32(36)37/h1-9,18,22H,10-11H2,(H,27,33)(H2,26,28,30)/b29-17+
• InChIKey: LROKZLDLAVQUFI-STBIYBPSSA-N
• XLogP: 1.98
• TPSA: 192.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.58
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-fluorophenoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-fluorophenoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 13138045) is (4-nitrophenyl)methyl 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-fluorophenoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-fluorophenoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-fluorophenoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Nc1nc(/C(=N\Oc2ccc(F)cc2)C(=O)NC2C(=O)N3C(C(=O)OCc4ccc([N+](=O)[O-])cc4)=CCSC23)ns1.

What is the InChIKey of (4-nitrophenyl)methyl 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-fluorophenoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is LROKZLDLAVQUFI-STBIYBPSSA-N. The full InChI is InChI=1S/C24H18FN7O7S2/c25-13-3-7-15(8-4-13)39-29-17(19-28-24(26)41-30-19)20(33)27-18-21(34)31-16(9-10-40-22(18)31)23(35)38-11-12-1-5-14(6-2-12)32(36)37/h1-9,18,22H,10-11H2,(H,27,33)(H2,26,28,30)/b29-17+.

What are the key properties of (4-nitrophenyl)methyl 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-fluorophenoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-nitrophenyl)methyl 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-fluorophenoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 599.58 g/mol, XLogP of 1.98, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(4-fluorophenoxy)iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 13138045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).