2,2,2-trichloroethyl 2-[(2R,3R)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate

C26H35Cl3N2O4S3Si — CID 87986488

About 2,2,2-trichloroethyl 2-[(2R,3R)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate

2,2,2-trichloroethyl 2-[(2R,3R)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate (PubChem CID 87986488) has the molecular formula C26H35Cl3N2O4S3Si and a molecular weight of 670.22 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 2-[(2R,3R)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl 2-[(2R,3R)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
• PubChem CID: 87986488
• Molecular Formula: C26H35Cl3N2O4S3Si
• Molecular Weight: 670.22 g/mol
• Exact Mass: 668.06
• IUPAC Name: 2,2,2-trichloroethyl 2-[(2R,3R)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
• SMILES: C=C(C)C(C(=O)OCC(Cl)(Cl)Cl)N1C(=O)[C@@H](C(CC)O[Si](C)(C)C(C)(C)C)[C@H]1SSc1nc2ccccc2s1
• InChI: InChI=1S/C26H35Cl3N2O4S3Si/c1-9-17(35-39(7,8)25(4,5)6)19-21(32)31(20(15(2)3)23(33)34-14-26(27,28)29)22(19)37-38-24-30-16-12-10-11-13-18(16)36-24/h10-13,17,19-20,22H,2,9,14H2,1,3-8H3/t17?,19-,20?,22-/m1/s1
• InChIKey: PWVIZMUPTWNONW-HJSRJYPHSA-N
• XLogP: 8.48
• TPSA: 68.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.22
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	0
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 2-[(2R,3R)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?

The IUPAC name of 2,2,2-trichloroethyl 2-[(2R,3R)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate (CID 87986488) is 2,2,2-trichloroethyl 2-[(2R,3R)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate.

What is the SMILES notation for 2,2,2-trichloroethyl 2-[(2R,3R)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?

The canonical SMILES for 2,2,2-trichloroethyl 2-[(2R,3R)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate is C=C(C)C(C(=O)OCC(Cl)(Cl)Cl)N1C(=O)[C@@H](C(CC)O[Si](C)(C)C(C)(C)C)[C@H]1SSc1nc2ccccc2s1.

What is the InChIKey of 2,2,2-trichloroethyl 2-[(2R,3R)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?

The InChIKey is PWVIZMUPTWNONW-HJSRJYPHSA-N. The full InChI is InChI=1S/C26H35Cl3N2O4S3Si/c1-9-17(35-39(7,8)25(4,5)6)19-21(32)31(20(15(2)3)23(33)34-14-26(27,28)29)22(19)37-38-24-30-16-12-10-11-13-18(16)36-24/h10-13,17,19-20,22H,2,9,14H2,1,3-8H3/t17?,19-,20?,22-/m1/s1.

What are the key properties of 2,2,2-trichloroethyl 2-[(2R,3R)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?

2,2,2-trichloroethyl 2-[(2R,3R)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate has a molecular weight of 670.22 g/mol, XLogP of 8.48, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl 2-[(2R,3R)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate is sourced from PubChem (CID 87986488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).