[2-[(2R,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoyl]oxymethyl 2,2-dimethylpropanoate

C23H28N2O7S3 — CID 173444192

About [2-[(2R,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoyl]oxymethyl 2,2-dimethylpropanoate

[2-[(2R,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoyl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 173444192) has the molecular formula C23H28N2O7S3 and a molecular weight of 540.69 g/mol. Its IUPAC name is [2-[(2R,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoyl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2-[(2R,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoyl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 173444192
• Molecular Formula: C23H28N2O7S3
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.11
• IUPAC Name: [2-[(2R,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoyl]oxymethyl 2,2-dimethylpropanoate
• SMILES: CC(O)=C(C(=O)OCOC(=O)C(C)(C)C)N1C(=O)[C@H](C(C)(C)O)[C@H]1SSc1nc2ccccc2s1
• InChI: InChI=1S/C23H28N2O7S3/c1-12(26)16(19(28)31-11-32-20(29)22(2,3)4)25-17(27)15(23(5,6)30)18(25)34-35-21-24-13-9-7-8-10-14(13)33-21/h7-10,15,18,26,30H,11H2,1-6H3/t15-,18+/m0/s1
• InChIKey: OPJDCQQUUMZMNQ-MAUKXSAKSA-N
• XLogP: 4.47
• TPSA: 126.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoyl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [2-[(2R,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoyl]oxymethyl 2,2-dimethylpropanoate (CID 173444192) is [2-[(2R,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoyl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [2-[(2R,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoyl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [2-[(2R,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoyl]oxymethyl 2,2-dimethylpropanoate is CC(O)=C(C(=O)OCOC(=O)C(C)(C)C)N1C(=O)[C@H](C(C)(C)O)[C@H]1SSc1nc2ccccc2s1.

What is the InChIKey of [2-[(2R,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoyl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is OPJDCQQUUMZMNQ-MAUKXSAKSA-N. The full InChI is InChI=1S/C23H28N2O7S3/c1-12(26)16(19(28)31-11-32-20(29)22(2,3)4)25-17(27)15(23(5,6)30)18(25)34-35-21-24-13-9-7-8-10-14(13)33-21/h7-10,15,18,26,30H,11H2,1-6H3/t15-,18+/m0/s1.

What are the key properties of [2-[(2R,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoyl]oxymethyl 2,2-dimethylpropanoate?

[2-[(2R,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoyl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 540.69 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2R,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoyl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 173444192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).