(2E)-2-[(4-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-butylphenyl)methyl]-1,3-thiazolidin-4-one

C25H31N3O2S — CID 135779238

IUPAC(2E)-2-[(4-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-butylphenyl)methyl]-1,3-thiazolidin-4-one
SMILESCCCCOc1ccc(C=N/N=C2\NC(=O)C(Cc3ccc(CCCC)cc3)S2)cc1
InChIInChI=1S/C25H31N3O2S/c1-3-5-7-19-8-10-20(11-9-19)17-23-24(29)27-25(31-23)28-26-18-21-12-14-22(15-13-21)30-16-6-4-2/h8-15,18,23H,3-7,16-17H2,1-2H3,(H,27,28,29)
InChIKeyUSEAFHQMBMCKAE-UHFFFAOYSA-N
MW437.61 g/mol
LogP5.37
Rot. Bonds11

About (2E)-2-[(4-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-butylphenyl)methyl]-1,3-thiazolidin-4-one

(2E)-2-[(4-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-butylphenyl)methyl]-1,3-thiazolidin-4-one (PubChem CID 135779238) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is (2E)-2-[(4-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-butylphenyl)methyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-2-[(4-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-butylphenyl)methyl]-1,3-thiazolidin-4-one
PubChem CID135779238
Molecular FormulaC25H31N3O2S
Molecular Weight437.61 g/mol
Exact Mass437.21
IUPAC Name(2E)-2-[(4-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-butylphenyl)methyl]-1,3-thiazolidin-4-one
SMILESCCCCOc1ccc(C=N/N=C2\NC(=O)C(Cc3ccc(CCCC)cc3)S2)cc1
InChIInChI=1S/C25H31N3O2S/c1-3-5-7-19-8-10-20(11-9-19)17-23-24(29)27-25(31-23)28-26-18-21-12-14-22(15-13-21)30-16-6-4-2/h8-15,18,23H,3-7,16-17H2,1-2H3,(H,27,28,29)
InChIKeyUSEAFHQMBMCKAE-UHFFFAOYSA-N
XLogP5.37
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.61
LogP ≤ 55.37
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

(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
(2E)-5-[(4-ethylphenyl)methyl]-2-[(E)-(4-hexoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135628308
(2E)-5-[(4-ethylphenyl)methyl]-2-[(4-octoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135562721
(2E,5R)-2-[(Z)-(4-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one
CID 136862612
(2Z,5S)-2-[(Z)-(4-heptoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one
CID 136829509
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
(2E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidin-4-one
CID 135645351
(2E)-2-[[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidin-4-one
CID 135845579
(2E,5S)-5-[(4-butylphenyl)methyl]-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 136668808
2-[(2Z,5R)-2-[(Z)-(4-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 135622445

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-butylphenyl)methyl]-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-2-[(4-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-butylphenyl)methyl]-1,3-thiazolidin-4-one (CID 135779238) is (2E)-2-[(4-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-butylphenyl)methyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-2-[(4-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-butylphenyl)methyl]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-2-[(4-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-butylphenyl)methyl]-1,3-thiazolidin-4-one is CCCCOc1ccc(C=N/N=C2\NC(=O)C(Cc3ccc(CCCC)cc3)S2)cc1.
What is the InChIKey of (2E)-2-[(4-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-butylphenyl)methyl]-1,3-thiazolidin-4-one?
The InChIKey is USEAFHQMBMCKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-3-5-7-19-8-10-20(11-9-19)17-23-24(29)27-25(31-23)28-26-18-21-12-14-22(15-13-21)30-16-6-4-2/h8-15,18,23H,3-7,16-17H2,1-2H3,(H,27,28,29).
What are the key properties of (2E)-2-[(4-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-butylphenyl)methyl]-1,3-thiazolidin-4-one?
(2E)-2-[(4-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-butylphenyl)methyl]-1,3-thiazolidin-4-one has a molecular weight of 437.61 g/mol, XLogP of 5.37, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-butylphenyl)methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135779238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).