benzyl 3-(acetyloxymethyl)-2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-3-enoate

C32H29N3O7S3 — CID 21398298

About benzyl 3-(acetyloxymethyl)-2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-3-enoate

benzyl 3-(acetyloxymethyl)-2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-3-enoate (PubChem CID 21398298) has the molecular formula C32H29N3O7S3 and a molecular weight of 663.80 g/mol. Its IUPAC name is benzyl 3-(acetyloxymethyl)-2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-3-enoate.

Molecular Properties

• Compound Name: benzyl 3-(acetyloxymethyl)-2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-3-enoate
• PubChem CID: 21398298
• Molecular Formula: C32H29N3O7S3
• Molecular Weight: 663.80 g/mol
• Exact Mass: 663.12
• IUPAC Name: benzyl 3-(acetyloxymethyl)-2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-3-enoate
• SMILES: C=C(COC(C)=O)C(C(=O)OCc1ccccc1)N1C(=O)C(NC(=O)COc2ccccc2)C1SSc1nc2ccccc2s1
• InChI: InChI=1S/C32H29N3O7S3/c1-20(17-40-21(2)36)28(31(39)42-18-22-11-5-3-6-12-22)35-29(38)27(34-26(37)19-41-23-13-7-4-8-14-23)30(35)44-45-32-33-24-15-9-10-16-25(24)43-32/h3-16,27-28,30H,1,17-19H2,2H3,(H,34,37)
• InChIKey: JCRPEVVRCIPXMY-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 124.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.80
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl 3-(acetyloxymethyl)-2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-3-enoate (CID 21398298) is benzyl 3-(acetyloxymethyl)-2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-3-enoate.

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

The canonical SMILES for benzyl 3-(acetyloxymethyl)-2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-3-enoate is C=C(COC(C)=O)C(C(=O)OCc1ccccc1)N1C(=O)C(NC(=O)COc2ccccc2)C1SSc1nc2ccccc2s1.

What is the InChIKey of benzyl 3-(acetyloxymethyl)-2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-3-enoate?

The InChIKey is JCRPEVVRCIPXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O7S3/c1-20(17-40-21(2)36)28(31(39)42-18-22-11-5-3-6-12-22)35-29(38)27(34-26(37)19-41-23-13-7-4-8-14-23)30(35)44-45-32-33-24-15-9-10-16-25(24)43-32/h3-16,27-28,30H,1,17-19H2,2H3,(H,34,37).

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

benzyl 3-(acetyloxymethyl)-2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-3-enoate has a molecular weight of 663.80 g/mol, XLogP of 5.00, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-(acetyloxymethyl)-2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-3-enoate is sourced from PubChem (CID 21398298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).