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

C23H20ClN3O4S — CID 46887813

IUPAC2-[(2S,3R)-1-[(4S)-2-benzyl-5,5-dimethyl-3-oxo-1,2-thiazolidin-4-yl]-2-chloro-4-oxoazetidin-3-yl]isoindole-1,3-dione
SMILESCC1(C)SN(Cc2ccccc2)C(=O)[C@@H]1N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@@H]1Cl
InChIInChI=1S/C23H20ClN3O4S/c1-23(2)17(22(31)25(32-23)12-13-8-4-3-5-9-13)27-18(24)16(21(27)30)26-19(28)14-10-6-7-11-15(14)20(26)29/h3-11,16-18H,12H2,1-2H3/t16-,17-,18+/m0/s1
InChIKeyQOGFTUVAMGIIMG-OKZBNKHCSA-N
MW469.95 g/mol
LogP2.90
Rot. Bonds4

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

2-[(2S,3R)-1-[(4S)-2-benzyl-5,5-dimethyl-3-oxo-1,2-thiazolidin-4-yl]-2-chloro-4-oxoazetidin-3-yl]isoindole-1,3-dione (PubChem CID 46887813) has the molecular formula C23H20ClN3O4S and a molecular weight of 469.95 g/mol. Its IUPAC name is 2-[(2S,3R)-1-[(4S)-2-benzyl-5,5-dimethyl-3-oxo-1,2-thiazolidin-4-yl]-2-chloro-4-oxoazetidin-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S,3R)-1-[(4S)-2-benzyl-5,5-dimethyl-3-oxo-1,2-thiazolidin-4-yl]-2-chloro-4-oxoazetidin-3-yl]isoindole-1,3-dione
PubChem CID46887813
Molecular FormulaC23H20ClN3O4S
Molecular Weight469.95 g/mol
Exact Mass469.09
IUPAC Name2-[(2S,3R)-1-[(4S)-2-benzyl-5,5-dimethyl-3-oxo-1,2-thiazolidin-4-yl]-2-chloro-4-oxoazetidin-3-yl]isoindole-1,3-dione
SMILESCC1(C)SN(Cc2ccccc2)C(=O)[C@@H]1N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@@H]1Cl
InChIInChI=1S/C23H20ClN3O4S/c1-23(2)17(22(31)25(32-23)12-13-8-4-3-5-9-13)27-18(24)16(21(27)30)26-19(28)14-10-6-7-11-15(14)20(26)29/h3-11,16-18H,12H2,1-2H3/t16-,17-,18+/m0/s1
InChIKeyQOGFTUVAMGIIMG-OKZBNKHCSA-N
XLogP2.90
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.95
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N,N-diethyl-3-phenyl-propionamide
CID 3107271
N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-propan-2-ylacetamide
CID 669854
2-[(1S)-1-benzyl-2-oxo-2-pyrrolidin-1-yl-ethyl]isoindoline-1,3-dione
CID 802259
2-[1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]-1H-isoindole-1,3(2H)-dione
CID 4588418
Methylamine, bis(beta-(phthalimido)ethyl)-
CID 88585
2-[(1S)-3-methyl-1-(pyrrolidine-1-carbonyl)butyl]isoindoline-1,3-dione
CID 9438401
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
(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]-2-phenylacetic acid
CID 46887756
(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]propanoic acid
CID 46887810
benzyl 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]acetate
CID 46887811
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]acetic acid
CID 46887812
2-[(2S,3R)-2-chloro-1-[(4S)-5,5-dimethyl-3-oxo-2-propan-2-yl-1,2-thiazolidin-4-yl]-4-oxoazetidin-3-yl]isoindole-1,3-dione
CID 46887862

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-1-[(4S)-2-benzyl-5,5-dimethyl-3-oxo-1,2-thiazolidin-4-yl]-2-chloro-4-oxoazetidin-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S,3R)-1-[(4S)-2-benzyl-5,5-dimethyl-3-oxo-1,2-thiazolidin-4-yl]-2-chloro-4-oxoazetidin-3-yl]isoindole-1,3-dione (CID 46887813) is 2-[(2S,3R)-1-[(4S)-2-benzyl-5,5-dimethyl-3-oxo-1,2-thiazolidin-4-yl]-2-chloro-4-oxoazetidin-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S,3R)-1-[(4S)-2-benzyl-5,5-dimethyl-3-oxo-1,2-thiazolidin-4-yl]-2-chloro-4-oxoazetidin-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S,3R)-1-[(4S)-2-benzyl-5,5-dimethyl-3-oxo-1,2-thiazolidin-4-yl]-2-chloro-4-oxoazetidin-3-yl]isoindole-1,3-dione is CC1(C)SN(Cc2ccccc2)C(=O)[C@@H]1N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@@H]1Cl.
What is the InChIKey of 2-[(2S,3R)-1-[(4S)-2-benzyl-5,5-dimethyl-3-oxo-1,2-thiazolidin-4-yl]-2-chloro-4-oxoazetidin-3-yl]isoindole-1,3-dione?
The InChIKey is QOGFTUVAMGIIMG-OKZBNKHCSA-N. The full InChI is InChI=1S/C23H20ClN3O4S/c1-23(2)17(22(31)25(32-23)12-13-8-4-3-5-9-13)27-18(24)16(21(27)30)26-19(28)14-10-6-7-11-15(14)20(26)29/h3-11,16-18H,12H2,1-2H3/t16-,17-,18+/m0/s1.
What are the key properties of 2-[(2S,3R)-1-[(4S)-2-benzyl-5,5-dimethyl-3-oxo-1,2-thiazolidin-4-yl]-2-chloro-4-oxoazetidin-3-yl]isoindole-1,3-dione?
2-[(2S,3R)-1-[(4S)-2-benzyl-5,5-dimethyl-3-oxo-1,2-thiazolidin-4-yl]-2-chloro-4-oxoazetidin-3-yl]isoindole-1,3-dione has a molecular weight of 469.95 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-1-[(4S)-2-benzyl-5,5-dimethyl-3-oxo-1,2-thiazolidin-4-yl]-2-chloro-4-oxoazetidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 46887813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).