(2E,5R)-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-5-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one

C20H21N3O2S — CID 135749666

IUPAC(2E,5R)-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-5-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C(C)=N/N=C2\NC(=O)[C@@H](Cc3cccc(C)c3)S2)cc1
InChIInChI=1S/C20H21N3O2S/c1-13-5-4-6-15(11-13)12-18-19(24)21-20(26-18)23-22-14(2)16-7-9-17(25-3)10-8-16/h4-11,18H,12H2,1-3H3,(H,21,23,24)/b22-14+/t18-/m1/s1
InChIKeySPSBSBSUQXNRJA-SDLXJUDFSA-N
MW367.47 g/mol
LogP3.56
Rot. Bonds5

About (2E,5R)-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-5-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one

(2E,5R)-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-5-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one (PubChem CID 135749666) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is (2E,5R)-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-5-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5R)-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-5-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one
PubChem CID135749666
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name(2E,5R)-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-5-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C(C)=N/N=C2\NC(=O)[C@@H](Cc3cccc(C)c3)S2)cc1
InChIInChI=1S/C20H21N3O2S/c1-13-5-4-6-15(11-13)12-18-19(24)21-20(26-18)23-22-14(2)16-7-9-17(25-3)10-8-16/h4-11,18H,12H2,1-3H3,(H,21,23,24)/b22-14+/t18-/m1/s1
InChIKeySPSBSBSUQXNRJA-SDLXJUDFSA-N
XLogP3.56
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2Z,5S)-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-5-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 136720544
(2E)-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-5-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135473220
(2Z,5S)-5-[(3-chlorophenyl)methyl]-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 136849999
(2E)-5-[(3-chlorophenyl)methyl]-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135473275
(2E,5S)-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135749663
(2Z,5R)-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135896137
2-[(Z)-1-(4-chlorophenyl)ethylidenehydrazinylidene]-5-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-4-one
CID 137206228
(2E,5R)-5-[(4-chlorophenyl)methyl]-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135617322
(2E,5S)-5-[(4-fluorophenyl)methyl]-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135749691
(2Z,5S)-5-[(4-bromophenyl)methyl]-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135920461
5-[(3-chlorophenyl)methyl]-2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135480835
2-[(2Z,5S)-2-[(Z)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135927839

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-5-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5R)-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-5-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one (CID 135749666) is (2E,5R)-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-5-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5R)-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-5-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5R)-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-5-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one is COc1ccc(/C(C)=N/N=C2\NC(=O)[C@@H](Cc3cccc(C)c3)S2)cc1.
What is the InChIKey of (2E,5R)-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-5-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one?
The InChIKey is SPSBSBSUQXNRJA-SDLXJUDFSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-13-5-4-6-15(11-13)12-18-19(24)21-20(26-18)23-22-14(2)16-7-9-17(25-3)10-8-16/h4-11,18H,12H2,1-3H3,(H,21,23,24)/b22-14+/t18-/m1/s1.
What are the key properties of (2E,5R)-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-5-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one?
(2E,5R)-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-5-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one has a molecular weight of 367.47 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5R)-2-[(E)-1-(4-methoxyphenyl)ethylidenehydrazinylidene]-5-[(3-methylphenyl)methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135749666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).