4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide

C25H23N3O4S — CID 137077928

IUPAC4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1cccc(/C=N\NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)c1O
InChIInChI=1S/C25H23N3O4S/c1-32-21-9-5-8-20(23(21)30)14-26-27-24(31)18-10-12-19(13-11-18)25-28(22(29)16-33-25)15-17-6-3-2-4-7-17/h2-14,25,30H,15-16H2,1H3,(H,27,31)/b26-14-/t25-/m0/s1
InChIKeyOSNNFAVEELKZDX-VOOPIDQESA-N
MW461.54 g/mol
LogP3.94
Rot. Bonds7

About 4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide

4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide (PubChem CID 137077928) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is 4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
PubChem CID137077928
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Name4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1cccc(/C=N\NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)c1O
InChIInChI=1S/C25H23N3O4S/c1-32-21-9-5-8-20(23(21)30)14-26-27-24(31)18-10-12-19(13-11-18)25-28(22(29)16-33-25)15-17-6-3-2-4-7-17/h2-14,25,30H,15-16H2,1H3,(H,27,31)/b26-14-/t25-/m0/s1
InChIKeyOSNNFAVEELKZDX-VOOPIDQESA-N
XLogP3.94
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino)benzamide
CID 3504051
4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]benzamide
CID 40591599
4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]benzamide
CID 98103014
4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 124539765
4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide
CID 40840189
4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[4-(2-methylpropoxy)phenyl]methylideneamino]benzamide
CID 3813867
4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 98058410
4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[2-(2-methoxyphenoxy)ethyl]benzamide
CID 133244543
4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[4-(cyanomethoxy)phenyl]methylideneamino]benzamide
CID 3960717
4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 1278524
4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]benzamide
CID 3494602
N-(2-methoxyphenyl)-4-[(2R)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
CID 42502751

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide (CID 137077928) is 4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide is COc1cccc(/C=N\NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)c1O.
What is the InChIKey of 4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide?
The InChIKey is OSNNFAVEELKZDX-VOOPIDQESA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-32-21-9-5-8-20(23(21)30)14-26-27-24(31)18-10-12-19(13-11-18)25-28(22(29)16-33-25)15-17-6-3-2-4-7-17/h2-14,25,30H,15-16H2,1H3,(H,27,31)/b26-14-/t25-/m0/s1.
What are the key properties of 4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide?
4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide has a molecular weight of 461.54 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 137077928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).