2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3,3-dimethoxybutanoic acid

C24H25N3O7S3 — CID 88716645

About 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3,3-dimethoxybutanoic acid

2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3,3-dimethoxybutanoic acid (PubChem CID 88716645) has the molecular formula C24H25N3O7S3 and a molecular weight of 563.68 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3,3-dimethoxybutanoic acid.

Molecular Properties

• Compound Name: 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3,3-dimethoxybutanoic acid
• PubChem CID: 88716645
• Molecular Formula: C24H25N3O7S3
• Molecular Weight: 563.68 g/mol
• Exact Mass: 563.09
• IUPAC Name: 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3,3-dimethoxybutanoic acid
• SMILES: COC(C)(OC)C(C(=O)O)N1C(=O)C(NC(=O)COc2ccccc2)C1SSc1nc2ccccc2s1
• InChI: InChI=1S/C24H25N3O7S3/c1-24(32-2,33-3)19(22(30)31)27-20(29)18(26-17(28)13-34-14-9-5-4-6-10-14)21(27)36-37-23-25-15-11-7-8-12-16(15)35-23/h4-12,18-19,21H,13H2,1-3H3,(H,26,28)(H,30,31)
• InChIKey: UTRHTAMXPPFFMP-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 127.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.68
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3,3-dimethoxybutanoic acid?

The IUPAC name of 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3,3-dimethoxybutanoic acid (CID 88716645) is 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3,3-dimethoxybutanoic acid.

What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3,3-dimethoxybutanoic acid?

The canonical SMILES for 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3,3-dimethoxybutanoic acid is COC(C)(OC)C(C(=O)O)N1C(=O)C(NC(=O)COc2ccccc2)C1SSc1nc2ccccc2s1.

What is the InChIKey of 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3,3-dimethoxybutanoic acid?

The InChIKey is UTRHTAMXPPFFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O7S3/c1-24(32-2,33-3)19(22(30)31)27-20(29)18(26-17(28)13-34-14-9-5-4-6-10-14)21(27)36-37-23-25-15-11-7-8-12-16(15)35-23/h4-12,18-19,21H,13H2,1-3H3,(H,26,28)(H,30,31).

What are the key properties of 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3,3-dimethoxybutanoic acid?

2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3,3-dimethoxybutanoic acid has a molecular weight of 563.68 g/mol, XLogP of 3.23, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3,3-dimethoxybutanoic acid is sourced from PubChem (CID 88716645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).