2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid

C20H23N3O5S3 — CID 57183167

IUPAC2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid
SMILESC=C(C)C(C(=O)O)N1C(=O)C(NC(=O)OC(C)(C)C)C1SSc1nc2ccccc2s1
InChIInChI=1S/C20H23N3O5S3/c1-10(2)14(17(25)26)23-15(24)13(22-18(27)28-20(3,4)5)16(23)30-31-19-21-11-8-6-7-9-12(11)29-19/h6-9,13-14,16H,1H2,2-5H3,(H,22,27)(H,25,26)
InChIKeyRGXSFDALPWJFLQ-UHFFFAOYSA-N
MW481.62 g/mol
LogP4.13
Rot. Bonds7

About 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid

2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid (PubChem CID 57183167) has the molecular formula C20H23N3O5S3 and a molecular weight of 481.62 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid
PubChem CID57183167
Molecular FormulaC20H23N3O5S3
Molecular Weight481.62 g/mol
Exact Mass481.08
IUPAC Name2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid
SMILESC=C(C)C(C(=O)O)N1C(=O)C(NC(=O)OC(C)(C)C)C1SSc1nc2ccccc2s1
InChIInChI=1S/C20H23N3O5S3/c1-10(2)14(17(25)26)23-15(24)13(22-18(27)28-20(3,4)5)16(23)30-31-19-21-11-8-6-7-9-12(11)29-19/h6-9,13-14,16H,1H2,2-5H3,(H,22,27)(H,25,26)
InChIKeyRGXSFDALPWJFLQ-UHFFFAOYSA-N
XLogP4.13
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3,3-dimethoxybutanoic acid
CID 88716645
2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 23345930
benzyl 3-(acetyloxymethyl)-2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-3-enoate
CID 21398298
benzhydryl (2R)-2-[(2R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 10816112
2,2,2-trichloroethyl 2-[(2R,3R)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 87986488
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
methyl 2-[(2S,3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-methoxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 57193146
(4-nitrophenyl)methyl 2-[2-(1,3-benzothiazol-2-ylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate
CID 151725407
[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-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;2-methylprop-2-enoic acid
CID 175321110
1,1,2-trichloroethyl (E)-4-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2,2,2-trichloroacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
CID 88832883
methyl 3-methyl-2-[2-oxo-3-[(2-phenoxyacetyl)amino]-4-(quinolin-2-yldisulfanyl)azetidin-1-yl]but-3-enoate
CID 23049534

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid (CID 57183167) is 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid is C=C(C)C(C(=O)O)N1C(=O)C(NC(=O)OC(C)(C)C)C1SSc1nc2ccccc2s1.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid?
The InChIKey is RGXSFDALPWJFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S3/c1-10(2)14(17(25)26)23-15(24)13(22-18(27)28-20(3,4)5)16(23)30-31-19-21-11-8-6-7-9-12(11)29-19/h6-9,13-14,16H,1H2,2-5H3,(H,22,27)(H,25,26).
What are the key properties of 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid?
2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid has a molecular weight of 481.62 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid is sourced from PubChem (CID 57183167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).