2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate

C28H22Cl4N4O5S3 — CID 23345930

About 2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate

2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate (PubChem CID 23345930) has the molecular formula C28H22Cl4N4O5S3 and a molecular weight of 732.52 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
• PubChem CID: 23345930
• Molecular Formula: C28H22Cl4N4O5S3
• Molecular Weight: 732.52 g/mol
• Exact Mass: 729.95
• IUPAC Name: 2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
• SMILES: C=C(C)C(C(=O)OCC(Cl)(Cl)Cl)N1C(=O)C(NC(=O)c2c(-c3ccccc3Cl)noc2C)C1SSc1nc2ccccc2s1
• InChI: InChI=1S/C28H22Cl4N4O5S3/c1-13(2)22(26(39)40-12-28(30,31)32)36-24(38)21(25(36)43-44-27-33-17-10-6-7-11-18(17)42-27)34-23(37)19-14(3)41-35-20(19)15-8-4-5-9-16(15)29/h4-11,21-22,25H,1,12H2,2-3H3,(H,34,37)
• InChIKey: JFIQRGUZIDPCDX-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 114.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.52
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?

The IUPAC name of 2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate (CID 23345930) is 2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate.

What is the SMILES notation for 2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?

The canonical SMILES for 2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate is C=C(C)C(C(=O)OCC(Cl)(Cl)Cl)N1C(=O)C(NC(=O)c2c(-c3ccccc3Cl)noc2C)C1SSc1nc2ccccc2s1.

What is the InChIKey of 2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?

The InChIKey is JFIQRGUZIDPCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl4N4O5S3/c1-13(2)22(26(39)40-12-28(30,31)32)36-24(38)21(25(36)43-44-27-33-17-10-6-7-11-18(17)42-27)34-23(37)19-14(3)41-35-20(19)15-8-4-5-9-16(15)29/h4-11,21-22,25H,1,12H2,2-3H3,(H,34,37).

What are the key properties of 2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?

2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate has a molecular weight of 732.52 g/mol, XLogP of 7.48, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate is sourced from PubChem (CID 23345930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).