benzyl 2-[(3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-formamido-4-oxo-2-prop-1-en-2-yl-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]acetate

C26H23Cl3N4O6S3 — CID 88628748

IUPACbenzyl 2-[(3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-formamido-4-oxo-2-prop-1-en-2-yl-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]acetate
SMILESC=C(C)C1(SSc2nc3ccccc3s2)N(CC(=O)OCc2ccccc2)C(=O)[C@]1(NC=O)NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C26H23Cl3N4O6S3/c1-16(2)26(42-41-23-31-18-10-6-7-11-19(18)40-23)25(30-15-34,32-22(37)39-14-24(27,28)29)21(36)33(26)12-20(35)38-13-17-8-4-3-5-9-17/h3-11,15H,1,12-14H2,2H3,(H,30,34)(H,32,37)/t25-,26?/m0/s1
InChIKeyOLRVLSDICCFSFE-PMCHYTPCSA-N
MW690.05 g/mol
LogP5.43
Rot. Bonds12

About benzyl 2-[(3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-formamido-4-oxo-2-prop-1-en-2-yl-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]acetate

benzyl 2-[(3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-formamido-4-oxo-2-prop-1-en-2-yl-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]acetate (PubChem CID 88628748) has the molecular formula C26H23Cl3N4O6S3 and a molecular weight of 690.05 g/mol. Its IUPAC name is benzyl 2-[(3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-formamido-4-oxo-2-prop-1-en-2-yl-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-formamido-4-oxo-2-prop-1-en-2-yl-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]acetate
PubChem CID88628748
Molecular FormulaC26H23Cl3N4O6S3
Molecular Weight690.05 g/mol
Exact Mass687.98
IUPAC Namebenzyl 2-[(3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-formamido-4-oxo-2-prop-1-en-2-yl-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]acetate
SMILESC=C(C)C1(SSc2nc3ccccc3s2)N(CC(=O)OCc2ccccc2)C(=O)[C@]1(NC=O)NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C26H23Cl3N4O6S3/c1-16(2)26(42-41-23-31-18-10-6-7-11-19(18)40-23)25(30-15-34,32-22(37)39-14-24(27,28)29)21(36)33(26)12-20(35)38-13-17-8-4-3-5-9-17/h3-11,15H,1,12-14H2,2H3,(H,30,34)(H,32,37)/t25-,26?/m0/s1
InChIKeyOLRVLSDICCFSFE-PMCHYTPCSA-N
XLogP5.43
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.05
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl 2-[(3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-formamido-4-oxo-2-prop-1-en-2-yl-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]acetate with MolForge

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Related Compounds

benzyl (2S,5R,6R)-6-formamido-3,3-dimethyl-4,7-dioxo-6-(2,2,2-trichloroethoxycarbonylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88643770
2,2,2-trichloroethyl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-3-[1-[[2-(1-cyclopropylethoxycarbonylamino)-2-(4-hydroxyphenyl)acetyl]amino]prop-1-en-2-yl]-4-oxoazetidin-1-yl]acetate
CID 54227211
2-(1,3-benzothiazol-2-ylsulfanyl)-N-phenylmethoxyacetamide
CID 32577583
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;2-methylprop-2-enoic acid
CID 175321110
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
benzyl 2-[(4S)-3-benzyl-4-(4-formylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 86588626
benzyl 3-(acetyloxymethyl)-2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-3-enoate
CID 21398298
5-O-benzyl 1-O-methyl (2R)-2-(2,2,2-trichloroethoxycarbonylamino)pentanedioate
CID 162413768
1,3-benzothiazol-2-ylmethyl 2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate
CID 7709452
2-[[(E)-2-methylbut-2-enyl]trisulfanyl]-1,3-benzothiazole
CID 137470114
2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzylacetamide
CID 687277
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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-formamido-4-oxo-2-prop-1-en-2-yl-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]acetate?
The IUPAC name of benzyl 2-[(3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-formamido-4-oxo-2-prop-1-en-2-yl-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]acetate (CID 88628748) is benzyl 2-[(3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-formamido-4-oxo-2-prop-1-en-2-yl-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]acetate.
What is the SMILES notation for benzyl 2-[(3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-formamido-4-oxo-2-prop-1-en-2-yl-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]acetate?
The canonical SMILES for benzyl 2-[(3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-formamido-4-oxo-2-prop-1-en-2-yl-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]acetate is C=C(C)C1(SSc2nc3ccccc3s2)N(CC(=O)OCc2ccccc2)C(=O)[C@]1(NC=O)NC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of benzyl 2-[(3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-formamido-4-oxo-2-prop-1-en-2-yl-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]acetate?
The InChIKey is OLRVLSDICCFSFE-PMCHYTPCSA-N. The full InChI is InChI=1S/C26H23Cl3N4O6S3/c1-16(2)26(42-41-23-31-18-10-6-7-11-19(18)40-23)25(30-15-34,32-22(37)39-14-24(27,28)29)21(36)33(26)12-20(35)38-13-17-8-4-3-5-9-17/h3-11,15H,1,12-14H2,2H3,(H,30,34)(H,32,37)/t25-,26?/m0/s1.
What are the key properties of benzyl 2-[(3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-formamido-4-oxo-2-prop-1-en-2-yl-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]acetate?
benzyl 2-[(3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-formamido-4-oxo-2-prop-1-en-2-yl-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]acetate has a molecular weight of 690.05 g/mol, XLogP of 5.43, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(3S)-2-(1,3-benzothiazol-2-yldisulfanyl)-3-formamido-4-oxo-2-prop-1-en-2-yl-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]acetate is sourced from PubChem (CID 88628748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).