(4-nitrophenyl)methyl (E)-2-[(2R,3R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-(trifluoromethylsulfonyloxy)but-2-enoate

C30H23F3N4O10S4 — CID 11018195

About (4-nitrophenyl)methyl (E)-2-[(2R,3R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-(trifluoromethylsulfonyloxy)but-2-enoate

(4-nitrophenyl)methyl (E)-2-[(2R,3R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-(trifluoromethylsulfonyloxy)but-2-enoate (PubChem CID 11018195) has the molecular formula C30H23F3N4O10S4 and a molecular weight of 784.79 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (E)-2-[(2R,3R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-(trifluoromethylsulfonyloxy)but-2-enoate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (E)-2-[(2R,3R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-(trifluoromethylsulfonyloxy)but-2-enoate
• PubChem CID: 11018195
• Molecular Formula: C30H23F3N4O10S4
• Molecular Weight: 784.79 g/mol
• Exact Mass: 784.02
• IUPAC Name: (4-nitrophenyl)methyl (E)-2-[(2R,3R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-(trifluoromethylsulfonyloxy)but-2-enoate
• SMILES: C/C(OS(=O)(=O)C(F)(F)F)=C(/C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)[C@@H](NC(=O)COc2ccccc2)[C@H]1SSc1nc2ccccc2s1
• InChI: InChI=1S/C30H23F3N4O10S4/c1-17(47-51(43,44)30(31,32)33)25(28(40)46-15-18-11-13-19(14-12-18)37(41)42)36-26(39)24(35-23(38)16-45-20-7-3-2-4-8-20)27(36)49-50-29-34-21-9-5-6-10-22(21)48-29/h2-14,24,27H,15-16H2,1H3,(H,35,38)/b25-17+/t24-,27-/m1/s1
• InChIKey: VRRFELMUHBXCMI-BFYPCDFGSA-N
• XLogP: 5.52
• TPSA: 184.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.79
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 (E)-2-[(2R,3R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-(trifluoromethylsulfonyloxy)but-2-enoate?

The IUPAC name of (4-nitrophenyl)methyl (E)-2-[(2R,3R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-(trifluoromethylsulfonyloxy)but-2-enoate (CID 11018195) is (4-nitrophenyl)methyl (E)-2-[(2R,3R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-(trifluoromethylsulfonyloxy)but-2-enoate.

What is the SMILES notation for (4-nitrophenyl)methyl (E)-2-[(2R,3R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-(trifluoromethylsulfonyloxy)but-2-enoate?

The canonical SMILES for (4-nitrophenyl)methyl (E)-2-[(2R,3R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-(trifluoromethylsulfonyloxy)but-2-enoate is C/C(OS(=O)(=O)C(F)(F)F)=C(/C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)[C@@H](NC(=O)COc2ccccc2)[C@H]1SSc1nc2ccccc2s1.

What is the InChIKey of (4-nitrophenyl)methyl (E)-2-[(2R,3R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-(trifluoromethylsulfonyloxy)but-2-enoate?

The InChIKey is VRRFELMUHBXCMI-BFYPCDFGSA-N. The full InChI is InChI=1S/C30H23F3N4O10S4/c1-17(47-51(43,44)30(31,32)33)25(28(40)46-15-18-11-13-19(14-12-18)37(41)42)36-26(39)24(35-23(38)16-45-20-7-3-2-4-8-20)27(36)49-50-29-34-21-9-5-6-10-22(21)48-29/h2-14,24,27H,15-16H2,1H3,(H,35,38)/b25-17+/t24-,27-/m1/s1.

What are the key properties of (4-nitrophenyl)methyl (E)-2-[(2R,3R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-(trifluoromethylsulfonyloxy)but-2-enoate?

(4-nitrophenyl)methyl (E)-2-[(2R,3R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-(trifluoromethylsulfonyloxy)but-2-enoate has a molecular weight of 784.79 g/mol, XLogP of 5.52, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (E)-2-[(2R,3R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-(trifluoromethylsulfonyloxy)but-2-enoate is sourced from PubChem (CID 11018195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).