2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[(2-cyanoacetyl)amino]prop-1-en-2-yl]-4-oxoazetidin-1-yl]acetate

C20H17Cl3N4O4S3 — CID 54498208

About 2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[(2-cyanoacetyl)amino]prop-1-en-2-yl]-4-oxoazetidin-1-yl]acetate

2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[(2-cyanoacetyl)amino]prop-1-en-2-yl]-4-oxoazetidin-1-yl]acetate (PubChem CID 54498208) has the molecular formula C20H17Cl3N4O4S3 and a molecular weight of 579.94 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[(2-cyanoacetyl)amino]prop-1-en-2-yl]-4-oxoazetidin-1-yl]acetate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[(2-cyanoacetyl)amino]prop-1-en-2-yl]-4-oxoazetidin-1-yl]acetate
• PubChem CID: 54498208
• Molecular Formula: C20H17Cl3N4O4S3
• Molecular Weight: 579.94 g/mol
• Exact Mass: 577.95
• IUPAC Name: 2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[(2-cyanoacetyl)amino]prop-1-en-2-yl]-4-oxoazetidin-1-yl]acetate
• SMILES: CC(=CNC(=O)CC#N)C1C(=O)N(CC(=O)OCC(Cl)(Cl)Cl)C1SSc1nc2ccccc2s1
• InChI: InChI=1S/C20H17Cl3N4O4S3/c1-11(8-25-14(28)6-7-24)16-17(30)27(9-15(29)31-10-20(21,22)23)18(16)33-34-19-26-12-4-2-3-5-13(12)32-19/h2-5,8,16,18H,6,9-10H2,1H3,(H,25,28)
• InChIKey: YAPKKISKYDFPLU-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 112.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.94
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[(2-cyanoacetyl)amino]prop-1-en-2-yl]-4-oxoazetidin-1-yl]acetate?

The IUPAC name of 2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[(2-cyanoacetyl)amino]prop-1-en-2-yl]-4-oxoazetidin-1-yl]acetate (CID 54498208) is 2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[(2-cyanoacetyl)amino]prop-1-en-2-yl]-4-oxoazetidin-1-yl]acetate.

What is the SMILES notation for 2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[(2-cyanoacetyl)amino]prop-1-en-2-yl]-4-oxoazetidin-1-yl]acetate?

The canonical SMILES for 2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[(2-cyanoacetyl)amino]prop-1-en-2-yl]-4-oxoazetidin-1-yl]acetate is CC(=CNC(=O)CC#N)C1C(=O)N(CC(=O)OCC(Cl)(Cl)Cl)C1SSc1nc2ccccc2s1.

What is the InChIKey of 2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[(2-cyanoacetyl)amino]prop-1-en-2-yl]-4-oxoazetidin-1-yl]acetate?

The InChIKey is YAPKKISKYDFPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl3N4O4S3/c1-11(8-25-14(28)6-7-24)16-17(30)27(9-15(29)31-10-20(21,22)23)18(16)33-34-19-26-12-4-2-3-5-13(12)32-19/h2-5,8,16,18H,6,9-10H2,1H3,(H,25,28).

What are the key properties of 2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[(2-cyanoacetyl)amino]prop-1-en-2-yl]-4-oxoazetidin-1-yl]acetate?

2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[(2-cyanoacetyl)amino]prop-1-en-2-yl]-4-oxoazetidin-1-yl]acetate has a molecular weight of 579.94 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[(2-cyanoacetyl)amino]prop-1-en-2-yl]-4-oxoazetidin-1-yl]acetate is sourced from PubChem (CID 54498208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).