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]-2-phenylacetate

C31H26ClN3O6S — CID 46861758

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]-2-phenylacetate

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]-2-phenylacetate (PubChem CID 46861758) has the molecular formula C31H26ClN3O6S and a molecular weight of 604.08 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]-2-phenylacetate.

Molecular Properties

• Compound Name: 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]-2-phenylacetate
• PubChem CID: 46861758
• Molecular Formula: C31H26ClN3O6S
• Molecular Weight: 604.08 g/mol
• Exact Mass: 603.12
• IUPAC Name: 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]-2-phenylacetate
• SMILES: CC1(C)SN([C@H](C(=O)OCc2ccccc2)c2ccccc2)C(=O)[C@@H]1N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@@H]1Cl
• InChI: InChI=1S/C31H26ClN3O6S/c1-31(2)24(34-25(32)23(28(34)38)33-26(36)20-15-9-10-16-21(20)27(33)37)29(39)35(42-31)22(19-13-7-4-8-14-19)30(40)41-17-18-11-5-3-6-12-18/h3-16,22-25H,17H2,1-2H3/t22-,23-,24-,25+/m0/s1
• InChIKey: LZUGBWFNTMJFDA-OJJQZRKESA-N
• XLogP: 4.18
• TPSA: 104.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.08
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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'}

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]-2-phenylacetate?

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]-2-phenylacetate (CID 46861758) 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]-2-phenylacetate.

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]-2-phenylacetate?

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]-2-phenylacetate is CC1(C)SN([C@H](C(=O)OCc2ccccc2)c2ccccc2)C(=O)[C@@H]1N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@@H]1Cl.

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]-2-phenylacetate?

The InChIKey is LZUGBWFNTMJFDA-OJJQZRKESA-N. The full InChI is InChI=1S/C31H26ClN3O6S/c1-31(2)24(34-25(32)23(28(34)38)33-26(36)20-15-9-10-16-21(20)27(33)37)29(39)35(42-31)22(19-13-7-4-8-14-19)30(40)41-17-18-11-5-3-6-12-18/h3-16,22-25H,17H2,1-2H3/t22-,23-,24-,25+/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]-2-phenylacetate?

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]-2-phenylacetate has a molecular weight of 604.08 g/mol, XLogP of 4.18, 7 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]-2-phenylacetate is sourced from PubChem (CID 46861758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).