(4-nitrophenyl)methyl 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[(2-thiophen-2-ylacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate

C21H18BrN3O8S2 — CID 88823826

About (4-nitrophenyl)methyl 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[(2-thiophen-2-ylacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate

(4-nitrophenyl)methyl 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[(2-thiophen-2-ylacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate (PubChem CID 88823826) has the molecular formula C21H18BrN3O8S2 and a molecular weight of 584.43 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[(2-thiophen-2-ylacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[(2-thiophen-2-ylacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate
• PubChem CID: 88823826
• Molecular Formula: C21H18BrN3O8S2
• Molecular Weight: 584.43 g/mol
• Exact Mass: 582.97
• IUPAC Name: (4-nitrophenyl)methyl 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[(2-thiophen-2-ylacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate
• SMILES: O=CSC1C(NC(=O)Cc2cccs2)C(=O)N1C(C(=O)OCc1ccc([N+](=O)[O-])cc1)=C(O)CBr
• InChI: InChI=1S/C21H18BrN3O8S2/c22-9-15(27)18(21(30)33-10-12-3-5-13(6-4-12)25(31)32)24-19(29)17(20(24)35-11-26)23-16(28)8-14-2-1-7-34-14/h1-7,11,17,20,27H,8-10H2,(H,23,28)
• InChIKey: ZIKSEYZVVHATLA-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 156.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.43
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[(2-thiophen-2-ylacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate?

The IUPAC name of (4-nitrophenyl)methyl 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[(2-thiophen-2-ylacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate (CID 88823826) is (4-nitrophenyl)methyl 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[(2-thiophen-2-ylacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate.

What is the SMILES notation for (4-nitrophenyl)methyl 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[(2-thiophen-2-ylacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate?

The canonical SMILES for (4-nitrophenyl)methyl 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[(2-thiophen-2-ylacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate is O=CSC1C(NC(=O)Cc2cccs2)C(=O)N1C(C(=O)OCc1ccc([N+](=O)[O-])cc1)=C(O)CBr.

What is the InChIKey of (4-nitrophenyl)methyl 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[(2-thiophen-2-ylacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate?

The InChIKey is ZIKSEYZVVHATLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O8S2/c22-9-15(27)18(21(30)33-10-12-3-5-13(6-4-12)25(31)32)24-19(29)17(20(24)35-11-26)23-16(28)8-14-2-1-7-34-14/h1-7,11,17,20,27H,8-10H2,(H,23,28).

What are the key properties of (4-nitrophenyl)methyl 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[(2-thiophen-2-ylacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate?

(4-nitrophenyl)methyl 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[(2-thiophen-2-ylacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate has a molecular weight of 584.43 g/mol, XLogP of 2.68, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 4-bromo-2-[2-formylsulfanyl-4-oxo-3-[(2-thiophen-2-ylacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 88823826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).