(2E,5R)-2-[(Z)-(4-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one

C24H29N3O2S — CID 136862612

IUPAC(2E,5R)-2-[(Z)-(4-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one
SMILESCCCCOc1ccc(/C=N\N=C2/NC(=O)[C@@H](Cc3ccc(C(C)C)cc3)S2)cc1
InChIInChI=1S/C24H29N3O2S/c1-4-5-14-29-21-12-8-19(9-13-21)16-25-27-24-26-23(28)22(30-24)15-18-6-10-20(11-7-18)17(2)3/h6-13,16-17,22H,4-5,14-15H2,1-3H3,(H,26,27,28)/b25-16-/t22-/m1/s1
InChIKeyJMRSDYUYGIXEEL-SYANTJLKSA-N
MW423.58 g/mol
LogP5.15
Rot. Bonds9

About (2E,5R)-2-[(Z)-(4-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one

(2E,5R)-2-[(Z)-(4-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one (PubChem CID 136862612) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is (2E,5R)-2-[(Z)-(4-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5R)-2-[(Z)-(4-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one
PubChem CID136862612
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC Name(2E,5R)-2-[(Z)-(4-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one
SMILESCCCCOc1ccc(/C=N\N=C2/NC(=O)[C@@H](Cc3ccc(C(C)C)cc3)S2)cc1
InChIInChI=1S/C24H29N3O2S/c1-4-5-14-29-21-12-8-19(9-13-21)16-25-27-24-26-23(28)22(30-24)15-18-6-10-20(11-7-18)17(2)3/h6-13,16-17,22H,4-5,14-15H2,1-3H3,(H,26,27,28)/b25-16-/t22-/m1/s1
InChIKeyJMRSDYUYGIXEEL-SYANTJLKSA-N
XLogP5.15
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

(2Z,5S)-2-[(Z)-(4-heptoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one
CID 136829509
5-[(4-propan-2-ylphenyl)methyl]-2-[(E)-(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137185309
(2E)-2-[(4-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-butylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135779238
(2E)-5-[(4-ethylphenyl)methyl]-2-[(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135562721
(2E)-5-[(4-ethylphenyl)methyl]-2-[(E)-(4-hexoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135628308
(2E)-5-[(4-butylphenyl)methyl]-2-[(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135711096
(2Z,5S)-5-[(4-butylphenyl)methyl]-2-[(Z)-(4-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 136704964
5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(4-dodecoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135533365
(2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(E)-(4-dodecoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135576445
ethyl 4-[[(2Z,5S)-4-oxo-2-[(Z)-(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-yl]methyl]benzoate
CID 136772062
(2Z,5R)-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one
CID 136690155
(2E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidin-4-one
CID 135645351

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-2-[(Z)-(4-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5R)-2-[(Z)-(4-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one (CID 136862612) is (2E,5R)-2-[(Z)-(4-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5R)-2-[(Z)-(4-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5R)-2-[(Z)-(4-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one is CCCCOc1ccc(/C=N\N=C2/NC(=O)[C@@H](Cc3ccc(C(C)C)cc3)S2)cc1.
What is the InChIKey of (2E,5R)-2-[(Z)-(4-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one?
The InChIKey is JMRSDYUYGIXEEL-SYANTJLKSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-4-5-14-29-21-12-8-19(9-13-21)16-25-27-24-26-23(28)22(30-24)15-18-6-10-20(11-7-18)17(2)3/h6-13,16-17,22H,4-5,14-15H2,1-3H3,(H,26,27,28)/b25-16-/t22-/m1/s1.
What are the key properties of (2E,5R)-2-[(Z)-(4-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one?
(2E,5R)-2-[(Z)-(4-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one has a molecular weight of 423.58 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5R)-2-[(Z)-(4-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 136862612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).