(4-nitrophenyl)methyl (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-phenoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H19N7O7S2 — CID 13138054

About (4-nitrophenyl)methyl (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-phenoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-nitrophenyl)methyl (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-phenoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 13138054) has the molecular formula C24H19N7O7S2 and a molecular weight of 581.59 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-phenoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-phenoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 13138054
• Molecular Formula: C24H19N7O7S2
• Molecular Weight: 581.59 g/mol
• Exact Mass: 581.08
• IUPAC Name: (4-nitrophenyl)methyl (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-phenoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Nc1nc(/C(=N/Oc2ccccc2)C(=O)NC2C(=O)N3C(C(=O)OCc4ccc([N+](=O)[O-])cc4)=CCS[C@H]23)ns1
• InChI: InChI=1S/C24H19N7O7S2/c25-24-27-19(29-40-24)17(28-38-15-4-2-1-3-5-15)20(32)26-18-21(33)30-16(10-11-39-22(18)30)23(34)37-12-13-6-8-14(9-7-13)31(35)36/h1-10,18,22H,11-12H2,(H,26,32)(H2,25,27,29)/b28-17-/t18?,22-/m1/s1
• InChIKey: QTELWOZROZACHT-XKKLOVGKSA-N
• XLogP: 1.84
• TPSA: 192.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.59
LogP ≤ 5	1.84
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 (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-phenoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-phenoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 13138054) is (4-nitrophenyl)methyl (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-phenoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-phenoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-phenoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Nc1nc(/C(=N/Oc2ccccc2)C(=O)NC2C(=O)N3C(C(=O)OCc4ccc([N+](=O)[O-])cc4)=CCS[C@H]23)ns1.

What is the InChIKey of (4-nitrophenyl)methyl (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-phenoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is QTELWOZROZACHT-XKKLOVGKSA-N. The full InChI is InChI=1S/C24H19N7O7S2/c25-24-27-19(29-40-24)17(28-38-15-4-2-1-3-5-15)20(32)26-18-21(33)30-16(10-11-39-22(18)30)23(34)37-12-13-6-8-14(9-7-13)31(35)36/h1-10,18,22H,11-12H2,(H,26,32)(H2,25,27,29)/b28-17-/t18?,22-/m1/s1.

What are the key properties of (4-nitrophenyl)methyl (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-phenoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-nitrophenyl)methyl (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-phenoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 581.59 g/mol, XLogP of 1.84, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (6R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-phenoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 13138054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).