1,1,2-trichloroethyl (E)-4-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2,2,2-trichloroacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate

C19H15Cl6N3O4S3 — CID 88832883

About 1,1,2-trichloroethyl (E)-4-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2,2,2-trichloroacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate

1,1,2-trichloroethyl (E)-4-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2,2,2-trichloroacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate (PubChem CID 88832883) has the molecular formula C19H15Cl6N3O4S3 and a molecular weight of 658.27 g/mol. Its IUPAC name is 1,1,2-trichloroethyl (E)-4-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2,2,2-trichloroacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate.

Molecular Properties

• Compound Name: 1,1,2-trichloroethyl (E)-4-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2,2,2-trichloroacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
• PubChem CID: 88832883
• Molecular Formula: C19H15Cl6N3O4S3
• Molecular Weight: 658.27 g/mol
• Exact Mass: 654.84
• IUPAC Name: 1,1,2-trichloroethyl (E)-4-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2,2,2-trichloroacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
• SMILES: C/C(=C\C(=O)OC(Cl)(Cl)CCl)CN1C(=O)C(NC(=O)C(Cl)(Cl)Cl)C1SSc1nc2ccccc2s1
• InChI: InChI=1S/C19H15Cl6N3O4S3/c1-9(6-12(29)32-18(21,22)8-20)7-28-14(30)13(27-16(31)19(23,24)25)15(28)34-35-17-26-10-4-2-3-5-11(10)33-17/h2-6,13,15H,7-8H2,1H3,(H,27,31)/b9-6+
• InChIKey: NAIPDKGXUGCDJO-RMKNXTFCSA-N
• XLogP: 5.92
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.27
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trichloroethyl (E)-4-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2,2,2-trichloroacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate?

The IUPAC name of 1,1,2-trichloroethyl (E)-4-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2,2,2-trichloroacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate (CID 88832883) is 1,1,2-trichloroethyl (E)-4-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2,2,2-trichloroacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate.

What is the SMILES notation for 1,1,2-trichloroethyl (E)-4-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2,2,2-trichloroacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate?

The canonical SMILES for 1,1,2-trichloroethyl (E)-4-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2,2,2-trichloroacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate is C/C(=C\C(=O)OC(Cl)(Cl)CCl)CN1C(=O)C(NC(=O)C(Cl)(Cl)Cl)C1SSc1nc2ccccc2s1.

What is the InChIKey of 1,1,2-trichloroethyl (E)-4-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2,2,2-trichloroacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate?

The InChIKey is NAIPDKGXUGCDJO-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H15Cl6N3O4S3/c1-9(6-12(29)32-18(21,22)8-20)7-28-14(30)13(27-16(31)19(23,24)25)15(28)34-35-17-26-10-4-2-3-5-11(10)33-17/h2-6,13,15H,7-8H2,1H3,(H,27,31)/b9-6+.

What are the key properties of 1,1,2-trichloroethyl (E)-4-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2,2,2-trichloroacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate?

1,1,2-trichloroethyl (E)-4-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2,2,2-trichloroacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate has a molecular weight of 658.27 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2-trichloroethyl (E)-4-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2,2,2-trichloroacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 88832883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).