benzyl (2S)-2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]propanoate

C26H24ClN3O6S — CID 46861759

IUPACbenzyl (2S)-2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]propanoate
SMILESC[C@@H](C(=O)OCc1ccccc1)N1SC(C)(C)[C@@H](N2C(=O)[C@@H](N3C(=O)c4ccccc4C3=O)[C@@H]2Cl)C1=O
InChIInChI=1S/C26H24ClN3O6S/c1-14(25(35)36-13-15-9-5-4-6-10-15)30-24(34)19(26(2,3)37-30)29-20(27)18(23(29)33)28-21(31)16-11-7-8-12-17(16)22(28)32/h4-12,14,18-20H,13H2,1-3H3/t14-,18-,19-,20+/m0/s1
InChIKeySHUVUOGOCBXUQX-DILOTOHQSA-N
MW542.01 g/mol
LogP2.83
Rot. Bonds6

About benzyl (2S)-2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]propanoate

benzyl (2S)-2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]propanoate (PubChem CID 46861759) has the molecular formula C26H24ClN3O6S and a molecular weight of 542.01 g/mol. Its IUPAC name is benzyl (2S)-2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]propanoate
PubChem CID46861759
Molecular FormulaC26H24ClN3O6S
Molecular Weight542.01 g/mol
Exact Mass541.11
IUPAC Namebenzyl (2S)-2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]propanoate
SMILESC[C@@H](C(=O)OCc1ccccc1)N1SC(C)(C)[C@@H](N2C(=O)[C@@H](N3C(=O)c4ccccc4C3=O)[C@@H]2Cl)C1=O
InChIInChI=1S/C26H24ClN3O6S/c1-14(25(35)36-13-15-9-5-4-6-10-15)30-24(34)19(26(2,3)37-30)29-20(27)18(23(29)33)28-21(31)16-11-7-8-12-17(16)22(28)32/h4-12,14,18-20H,13H2,1-3H3/t14-,18-,19-,20+/m0/s1
InChIKeySHUVUOGOCBXUQX-DILOTOHQSA-N
XLogP2.83
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.01
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl (2S)-2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]propanoate with MolForge

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Related Compounds

benzyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxypropanoate
CID 10592122
(4-nitrophenyl)methyl (5S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22820563
benzyl N-[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamate;benzyl N-[(2R)-1-hydroxypropan-2-yl]carbamate;isoindole-1,3-dione
CID 163554635
(2S,5R,6R)-N-benzyl-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
CID 46887754
(4-methoxyphenyl)methyl (2S,3S,5R,6R)-3-(chloromethyl)-6-(1,3-dioxoisoindol-2-yl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23255727
(4-fluorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 3559613
(4-propan-2-ylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926839
benzyl 2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-2-(2-methyl-1,3-dioxolan-2-yl)acetate
CID 14306046
benzyl 2-(9-azabicyclo[3.3.1]nonan-9-yl)propanoate
CID 174258999
methyl (3R,5R)-3-(chloromethyl)-6-(1,3-dioxoisoindol-2-yl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70623274
2-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-[(1R)-1-phenylmethoxyethyl]azetidin-3-yl]isoindole-1,3-dione
CID 101084726
benzyl N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]carbamate
CID 108571870

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]propanoate?
The IUPAC name of benzyl (2S)-2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]propanoate (CID 46861759) is benzyl (2S)-2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]propanoate.
What is the SMILES notation for benzyl (2S)-2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]propanoate?
The canonical SMILES for benzyl (2S)-2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]propanoate is C[C@@H](C(=O)OCc1ccccc1)N1SC(C)(C)[C@@H](N2C(=O)[C@@H](N3C(=O)c4ccccc4C3=O)[C@@H]2Cl)C1=O.
What is the InChIKey of benzyl (2S)-2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]propanoate?
The InChIKey is SHUVUOGOCBXUQX-DILOTOHQSA-N. The full InChI is InChI=1S/C26H24ClN3O6S/c1-14(25(35)36-13-15-9-5-4-6-10-15)30-24(34)19(26(2,3)37-30)29-20(27)18(23(29)33)28-21(31)16-11-7-8-12-17(16)22(28)32/h4-12,14,18-20H,13H2,1-3H3/t14-,18-,19-,20+/m0/s1.
What are the key properties of benzyl (2S)-2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]propanoate?
benzyl (2S)-2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]propanoate has a molecular weight of 542.01 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]propanoate is sourced from PubChem (CID 46861759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).