methyl 2-[(2S,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-methoxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate

C17H18N2O4S3 — CID 57193146

IUPACmethyl 2-[(2S,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-methoxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
SMILESCOC(=O)C(=C(C)C)N1C(=O)[C@H](OC)[C@@H]1SSc1nc2ccccc2s1
InChIInChI=1S/C17H18N2O4S3/c1-9(2)12(16(21)23-4)19-14(20)13(22-3)15(19)25-26-17-18-10-7-5-6-8-11(10)24-17/h5-8,13,15H,1-4H3/t13-,15-/m0/s1
InChIKeyGYQWXPRBGAJMJE-ZFWWWQNUSA-N
MW410.54 g/mol
LogP3.69
Rot. Bonds6

About methyl 2-[(2S,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-methoxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate

methyl 2-[(2S,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-methoxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate (PubChem CID 57193146) has the molecular formula C17H18N2O4S3 and a molecular weight of 410.54 g/mol. Its IUPAC name is methyl 2-[(2S,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-methoxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(2S,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-methoxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
PubChem CID57193146
Molecular FormulaC17H18N2O4S3
Molecular Weight410.54 g/mol
Exact Mass410.04
IUPAC Namemethyl 2-[(2S,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-methoxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
SMILESCOC(=O)C(=C(C)C)N1C(=O)[C@H](OC)[C@@H]1SSc1nc2ccccc2s1
InChIInChI=1S/C17H18N2O4S3/c1-9(2)12(16(21)23-4)19-14(20)13(22-3)15(19)25-26-17-18-10-7-5-6-8-11(10)24-17/h5-8,13,15H,1-4H3/t13-,15-/m0/s1
InChIKeyGYQWXPRBGAJMJE-ZFWWWQNUSA-N
XLogP3.69
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
CID 88663169
CID 88663169
methyl 2-[(2R,3S)-2-acetylsulfanyl-3-methoxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 56634238
[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
2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid
CID 57183167
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;2-methylprop-2-enoic acid
CID 175321110
(4-nitrophenyl)methyl (E)-2-[(2R,3R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate
CID 54717799
2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3,3-dimethoxybutanoic acid
CID 88716645
CID 88643938
CID 88643938
dimethyl 2-(1,3-benzothiazol-2-ylsulfanyl)but-2-enedioate
CID 70492967
methyl 2-(1,3-benzothiazol-2-yldisulfanyl)benzoate
CID 154095948
benzhydryl (2R)-2-[(2R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 10816112

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-methoxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The IUPAC name of methyl 2-[(2S,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-methoxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate (CID 57193146) is methyl 2-[(2S,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-methoxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate.
What is the SMILES notation for methyl 2-[(2S,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-methoxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The canonical SMILES for methyl 2-[(2S,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-methoxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate is COC(=O)C(=C(C)C)N1C(=O)[C@H](OC)[C@@H]1SSc1nc2ccccc2s1.
What is the InChIKey of methyl 2-[(2S,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-methoxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The InChIKey is GYQWXPRBGAJMJE-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H18N2O4S3/c1-9(2)12(16(21)23-4)19-14(20)13(22-3)15(19)25-26-17-18-10-7-5-6-8-11(10)24-17/h5-8,13,15H,1-4H3/t13-,15-/m0/s1.
What are the key properties of methyl 2-[(2S,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-methoxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
methyl 2-[(2S,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-methoxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate has a molecular weight of 410.54 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-methoxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 57193146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).