(4-nitrophenyl)methyl (6R)-7-[[2-(2-amino-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H19N7O9S2 — CID 131712336

About (4-nitrophenyl)methyl (6R)-7-[[2-(2-amino-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-nitrophenyl)methyl (6R)-7-[[2-(2-amino-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 131712336) has the molecular formula C22H19N7O9S2 and a molecular weight of 589.57 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (6R)-7-[[2-(2-amino-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (6R)-7-[[2-(2-amino-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 131712336
• Molecular Formula: C22H19N7O9S2
• Molecular Weight: 589.57 g/mol
• Exact Mass: 589.07
• IUPAC Name: (4-nitrophenyl)methyl (6R)-7-[[2-(2-amino-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: NC(=O)CON=C(C(=O)NC1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CCS[C@H]12)c1csc(NC=O)n1
• InChI: InChI=1S/C22H19N7O9S2/c23-15(31)8-38-27-16(13-9-40-22(25-13)24-10-30)18(32)26-17-19(33)28-14(5-6-39-20(17)28)21(34)37-7-11-1-3-12(4-2-11)29(35)36/h1-5,9-10,17,20H,6-8H2,(H2,23,31)(H,26,32)(H,24,25,30)/t17?,20-/m1/s1
• InChIKey: GZMQBWSLMOCCNK-UUSAFJCLSA-N
• XLogP: -0.15
• TPSA: 225.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.57
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[[2-(2-amino-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (6R)-7-[[2-(2-amino-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 131712336) is (4-nitrophenyl)methyl (6R)-7-[[2-(2-amino-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]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-[[2-(2-amino-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (6R)-7-[[2-(2-amino-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is NC(=O)CON=C(C(=O)NC1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CCS[C@H]12)c1csc(NC=O)n1.

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

The InChIKey is GZMQBWSLMOCCNK-UUSAFJCLSA-N. The full InChI is InChI=1S/C22H19N7O9S2/c23-15(31)8-38-27-16(13-9-40-22(25-13)24-10-30)18(32)26-17-19(33)28-14(5-6-39-20(17)28)21(34)37-7-11-1-3-12(4-2-11)29(35)36/h1-5,9-10,17,20H,6-8H2,(H2,23,31)(H,26,32)(H,24,25,30)/t17?,20-/m1/s1.

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

(4-nitrophenyl)methyl (6R)-7-[[2-(2-amino-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 589.57 g/mol, XLogP of -0.15, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (6R)-7-[[2-(2-amino-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 131712336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).