4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide

C27H27N3O4S — CID 40840189

IUPAC4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide
SMILESCOc1ccc(/C(C)=N\NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1OC
InChIInChI=1S/C27H27N3O4S/c1-18(22-13-14-23(33-2)24(15-22)34-3)28-29-26(32)20-9-11-21(12-10-20)27-30(25(31)17-35-27)16-19-7-5-4-6-8-19/h4-15,27H,16-17H2,1-3H3,(H,29,32)/b28-18-/t27-/m1/s1
InChIKeyPMYJORXJTKETID-IOGUJBTOSA-N
MW489.60 g/mol
LogP4.63
Rot. Bonds8

About 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide

4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide (PubChem CID 40840189) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide.

Molecular Properties

Compound Name4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide
PubChem CID40840189
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC Name4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide
SMILESCOc1ccc(/C(C)=N\NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1OC
InChIInChI=1S/C27H27N3O4S/c1-18(22-13-14-23(33-2)24(15-22)34-3)28-29-26(32)20-9-11-21(12-10-20)27-30(25(31)17-35-27)16-19-7-5-4-6-8-19/h4-15,27H,16-17H2,1-3H3,(H,29,32)/b28-18-/t27-/m1/s1
InChIKeyPMYJORXJTKETID-IOGUJBTOSA-N
XLogP4.63
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 46772568
N-[(Z)-1-(4-benzamidophenyl)ethylideneamino]-4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]benzamide
CID 126191619
4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[2-(2-methoxyphenoxy)ethyl]benzamide
CID 133244543
4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 137077928
4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 1278524
N-[(3,4-dimethoxyphenyl)methyl]-4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
CID 43910156
4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-(2-ethoxyphenyl)benzamide
CID 3138297
4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[2-(3-methoxyphenoxy)ethyl]benzamide
CID 133244546
3-[(3,4-dimethoxyphenyl)methyl]-2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-thiazolidin-4-one
CID 3769250
4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 100561810
4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-cyclopentylbenzamide
CID 40560076
4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-cyclopropylbenzamide
CID 1254009

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide?
The IUPAC name of 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide (CID 40840189) is 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide.
What is the SMILES notation for 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide?
The canonical SMILES for 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide is COc1ccc(/C(C)=N\NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1OC.
What is the InChIKey of 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide?
The InChIKey is PMYJORXJTKETID-IOGUJBTOSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-18(22-13-14-23(33-2)24(15-22)34-3)28-29-26(32)20-9-11-21(12-10-20)27-30(25(31)17-35-27)16-19-7-5-4-6-8-19/h4-15,27H,16-17H2,1-3H3,(H,29,32)/b28-18-/t27-/m1/s1.
What are the key properties of 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide?
4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide has a molecular weight of 489.60 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide is sourced from PubChem (CID 40840189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).