(4-nitrophenyl)methyl (6S)-7-[[2-(5-bromofuran-2-yl)acetyl]amino]-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H17Br2N3O7S — CID 22798936

About (4-nitrophenyl)methyl (6S)-7-[[2-(5-bromofuran-2-yl)acetyl]amino]-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-nitrophenyl)methyl (6S)-7-[[2-(5-bromofuran-2-yl)acetyl]amino]-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 22798936) has the molecular formula C21H17Br2N3O7S and a molecular weight of 615.26 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (6S)-7-[[2-(5-bromofuran-2-yl)acetyl]amino]-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (6S)-7-[[2-(5-bromofuran-2-yl)acetyl]amino]-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 22798936
• Molecular Formula: C21H17Br2N3O7S
• Molecular Weight: 615.26 g/mol
• Exact Mass: 612.92
• IUPAC Name: (4-nitrophenyl)methyl (6S)-7-[[2-(5-bromofuran-2-yl)acetyl]amino]-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=C(Cc1ccc(Br)o1)NC1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(CBr)CS[C@@H]12
• InChI: InChI=1S/C21H17Br2N3O7S/c22-8-12-10-34-20-17(24-16(27)7-14-5-6-15(23)33-14)19(28)25(20)18(12)21(29)32-9-11-1-3-13(4-2-11)26(30)31/h1-6,17,20H,7-10H2,(H,24,27)/t17?,20-/m0/s1
• InChIKey: FDPVUJJXVBIXMC-OZBJMMHXSA-N
• XLogP: 3.29
• TPSA: 131.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.26
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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 (6S)-7-[[2-(5-bromofuran-2-yl)acetyl]amino]-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (6S)-7-[[2-(5-bromofuran-2-yl)acetyl]amino]-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 22798936) is (4-nitrophenyl)methyl (6S)-7-[[2-(5-bromofuran-2-yl)acetyl]amino]-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (6S)-7-[[2-(5-bromofuran-2-yl)acetyl]amino]-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (6S)-7-[[2-(5-bromofuran-2-yl)acetyl]amino]-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(Cc1ccc(Br)o1)NC1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(CBr)CS[C@@H]12.

What is the InChIKey of (4-nitrophenyl)methyl (6S)-7-[[2-(5-bromofuran-2-yl)acetyl]amino]-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is FDPVUJJXVBIXMC-OZBJMMHXSA-N. The full InChI is InChI=1S/C21H17Br2N3O7S/c22-8-12-10-34-20-17(24-16(27)7-14-5-6-15(23)33-14)19(28)25(20)18(12)21(29)32-9-11-1-3-13(4-2-11)26(30)31/h1-6,17,20H,7-10H2,(H,24,27)/t17?,20-/m0/s1.

What are the key properties of (4-nitrophenyl)methyl (6S)-7-[[2-(5-bromofuran-2-yl)acetyl]amino]-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-nitrophenyl)methyl (6S)-7-[[2-(5-bromofuran-2-yl)acetyl]amino]-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 615.26 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (6S)-7-[[2-(5-bromofuran-2-yl)acetyl]amino]-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 22798936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).