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

C21H21N7O7S2 — CID 23324181

About (4-nitrophenyl)methyl 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-propan-2-yloxyiminoacetyl]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-propan-2-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 23324181) has the molecular formula C21H21N7O7S2 and a molecular weight of 547.58 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-propan-2-yloxyiminoacetyl]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-propan-2-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 23324181
• Molecular Formula: C21H21N7O7S2
• Molecular Weight: 547.58 g/mol
• Exact Mass: 547.09
• IUPAC Name: (4-nitrophenyl)methyl 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-propan-2-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)O/N=C(/C(=O)NC1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CCSC12)c1nsc(N)n1
• InChI: InChI=1S/C21H21N7O7S2/c1-10(2)35-25-14(16-24-21(22)37-26-16)17(29)23-15-18(30)27-13(7-8-36-19(15)27)20(31)34-9-11-3-5-12(6-4-11)28(32)33/h3-7,10,15,19H,8-9H2,1-2H3,(H,23,29)(H2,22,24,26)/b25-14+
• InChIKey: VGKIJMWWLZEFBE-AFUMVMLFSA-N
• XLogP: 1.18
• TPSA: 192.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.58
LogP ≤ 5	1.18
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-propan-2-yloxyiminoacetyl]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-propan-2-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 23324181) is (4-nitrophenyl)methyl 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-propan-2-yloxyiminoacetyl]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-propan-2-yloxyiminoacetyl]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-propan-2-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)O/N=C(/C(=O)NC1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CCSC12)c1nsc(N)n1.

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

The InChIKey is VGKIJMWWLZEFBE-AFUMVMLFSA-N. The full InChI is InChI=1S/C21H21N7O7S2/c1-10(2)35-25-14(16-24-21(22)37-26-16)17(29)23-15-18(30)27-13(7-8-36-19(15)27)20(31)34-9-11-3-5-12(6-4-11)28(32)33/h3-7,10,15,19H,8-9H2,1-2H3,(H,23,29)(H2,22,24,26)/b25-14+.

What are the key properties of (4-nitrophenyl)methyl 7-[[(2E)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-propan-2-yloxyiminoacetyl]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-propan-2-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 547.58 g/mol, XLogP of 1.18, 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-propan-2-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 23324181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).