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

C19H20ClN3O4S — CID 46887862

IUPAC2-[(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
SMILESCC(C)N1SC(C)(C)[C@@H](N2C(=O)[C@@H](N3C(=O)c4ccccc4C3=O)[C@@H]2Cl)C1=O
InChIInChI=1S/C19H20ClN3O4S/c1-9(2)23-18(27)13(19(3,4)28-23)22-14(20)12(17(22)26)21-15(24)10-7-5-6-8-11(10)16(21)25/h5-9,12-14H,1-4H3/t12-,13-,14+/m0/s1
InChIKeyUFEMJHFSZMXXNW-MELADBBJSA-N
MW421.91 g/mol
LogP2.10
Rot. Bonds3

About 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

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 (PubChem CID 46887862) has the molecular formula C19H20ClN3O4S and a molecular weight of 421.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID46887862
Molecular FormulaC19H20ClN3O4S
Molecular Weight421.91 g/mol
Exact Mass421.09
IUPAC Name2-[(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
SMILESCC(C)N1SC(C)(C)[C@@H](N2C(=O)[C@@H](N3C(=O)c4ccccc4C3=O)[C@@H]2Cl)C1=O
InChIInChI=1S/C19H20ClN3O4S/c1-9(2)23-18(27)13(19(3,4)28-23)22-14(20)12(17(22)26)21-15(24)10-7-5-6-8-11(10)16(21)25/h5-9,12-14H,1-4H3/t12-,13-,14+/m0/s1
InChIKeyUFEMJHFSZMXXNW-MELADBBJSA-N
XLogP2.10
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 52.10
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'}

Analyze 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 with MolForge

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Related Compounds

2-{4-Oxo-4-[(2S)-2-(pyrrolidinocarbonyl)pyrrolidin-1-yl]butyl}-1H-isoindole-1,3(2H)-dione
CID 20640031
(S)-2-(3-oxo-3-(2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl)propyl)isoindoline-1,3-dione
CID 25155839
2-[(1S)-1-benzyl-2-oxo-2-pyrrolidin-1-yl-ethyl]isoindoline-1,3-dione
CID 802259
2-[(1-Ethylpyrrolidin-2-yl)methyl]isoindole-1,3-dione
CID 14975974
2-[1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]-1H-isoindole-1,3(2H)-dione
CID 4588418
2-[(1S)-3-methyl-1-(pyrrolidine-1-carbonyl)butyl]isoindoline-1,3-dione
CID 9438401
(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
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)-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
2-[(1S)-2-methyl-1-(pyrrolidine-1-carbonyl)propyl]isoindoline-1,3-dione
CID 118729478
2-[(1S,2R)-2-methyl-1-(pyrrolidine-1-carbonyl)butyl]isoindoline-1,3-dione
CID 118729479

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N1SC(C)(C)[C@@H](N2C(=O)[C@@H](N3C(=O)c4ccccc4C3=O)[C@@H]2Cl)C1=O.
What is the InChIKey of 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?
The InChIKey is UFEMJHFSZMXXNW-MELADBBJSA-N. The full InChI is InChI=1S/C19H20ClN3O4S/c1-9(2)23-18(27)13(19(3,4)28-23)22-14(20)12(17(22)26)21-15(24)10-7-5-6-8-11(10)16(21)25/h5-9,12-14H,1-4H3/t12-,13-,14+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 421.91 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46887862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).