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

C24H34N2O4S3Si — CID 44597026

IUPACmethyl 2-[(2R,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
SMILESCOC(=O)C(=C(C)C)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1SSc1nc2ccccc2s1
InChIInChI=1S/C24H34N2O4S3Si/c1-14(2)19(22(28)29-7)26-20(27)18(15(3)30-34(8,9)24(4,5)6)21(26)32-33-23-25-16-12-10-11-13-17(16)31-23/h10-13,15,18,21H,1-9H3/t15-,18+,21-/m1/s1
InChIKeyCYKYIXVPTQTGRM-FYINFDKHSA-N
MW538.83 g/mol
LogP6.70
Rot. Bonds8

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

methyl 2-[(2R,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate (PubChem CID 44597026) has the molecular formula C24H34N2O4S3Si and a molecular weight of 538.83 g/mol. Its IUPAC name is methyl 2-[(2R,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(2R,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
PubChem CID44597026
Molecular FormulaC24H34N2O4S3Si
Molecular Weight538.83 g/mol
Exact Mass538.14
IUPAC Namemethyl 2-[(2R,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
SMILESCOC(=O)C(=C(C)C)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1SSc1nc2ccccc2s1
InChIInChI=1S/C24H34N2O4S3Si/c1-14(2)19(22(28)29-7)26-20(27)18(15(3)30-34(8,9)24(4,5)6)21(26)32-33-23-25-16-12-10-11-13-17(16)31-23/h10-13,15,18,21H,1-9H3/t15-,18+,21-/m1/s1
InChIKeyCYKYIXVPTQTGRM-FYINFDKHSA-N
XLogP6.70
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.83
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[(2R,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The IUPAC name of methyl 2-[(2R,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate (CID 44597026) is methyl 2-[(2R,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate.
What is the SMILES notation for methyl 2-[(2R,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The canonical SMILES for methyl 2-[(2R,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate is COC(=O)C(=C(C)C)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1SSc1nc2ccccc2s1.
What is the InChIKey of methyl 2-[(2R,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The InChIKey is CYKYIXVPTQTGRM-FYINFDKHSA-N. The full InChI is InChI=1S/C24H34N2O4S3Si/c1-14(2)19(22(28)29-7)26-20(27)18(15(3)30-34(8,9)24(4,5)6)21(26)32-33-23-25-16-12-10-11-13-17(16)31-23/h10-13,15,18,21H,1-9H3/t15-,18+,21-/m1/s1.
What are the key properties of methyl 2-[(2R,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
methyl 2-[(2R,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate has a molecular weight of 538.83 g/mol, XLogP of 6.70, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 44597026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).