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

C23H27N3O2S — CID 135453626

IUPAC2-[(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(3,4-dimethylphenyl)methyl]-1,3-thiazolidin-4-one
SMILESCCCCOc1ccccc1C=NN=C1NC(=O)C(Cc2ccc(C)c(C)c2)S1
InChIInChI=1S/C23H27N3O2S/c1-4-5-12-28-20-9-7-6-8-19(20)15-24-26-23-25-22(27)21(29-23)14-18-11-10-16(2)17(3)13-18/h6-11,13,15,21H,4-5,12,14H2,1-3H3,(H,25,26,27)
InChIKeyVGWVJAIUZPSTIV-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.65
Rot. Bonds8

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

2-[(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(3,4-dimethylphenyl)methyl]-1,3-thiazolidin-4-one (PubChem CID 135453626) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 2-[(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(3,4-dimethylphenyl)methyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(3,4-dimethylphenyl)methyl]-1,3-thiazolidin-4-one
PubChem CID135453626
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name2-[(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(3,4-dimethylphenyl)methyl]-1,3-thiazolidin-4-one
SMILESCCCCOc1ccccc1C=NN=C1NC(=O)C(Cc2ccc(C)c(C)c2)S1
InChIInChI=1S/C23H27N3O2S/c1-4-5-12-28-20-9-7-6-8-19(20)15-24-26-23-25-22(27)21(29-23)14-18-11-10-16(2)17(3)13-18/h6-11,13,15,21H,4-5,12,14H2,1-3H3,(H,25,26,27)
InChIKeyVGWVJAIUZPSTIV-UHFFFAOYSA-N
XLogP4.65
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.65
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)-2-[(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(3,4-dimethylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135723493
(2Z)-2-[(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(4-ethylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135681471
(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(3-chlorophenyl)methyl]-1,3-thiazolidin-4-one
CID 135712101
(2E,5R)-5-[(4-ethoxyphenyl)methyl]-2-[(Z)-(2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135726136
(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(2,5-dichlorophenyl)methyl]-1,3-thiazolidin-4-one
CID 135711984
2-[(2E)-2-[(E)-(2-butoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135927021
(2E)-2-[(E)-(2-methoxyphenyl)methylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135643804
(2Z,5R)-2-[(2-methoxyphenyl)methylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135951942
(2E)-5-[(4-ethoxyphenyl)methyl]-2-[(E)-(2-prop-2-enoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135712195
5-benzyl-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135464733
5-[(3,4-dimethylphenyl)methyl]-2-[(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135469001
(2Z)-5-[(4-bromophenyl)methyl]-2-[(2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135930660

Frequently Asked Questions

What is the IUPAC name of 2-[(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(3,4-dimethylphenyl)methyl]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(3,4-dimethylphenyl)methyl]-1,3-thiazolidin-4-one (CID 135453626) is 2-[(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(3,4-dimethylphenyl)methyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(3,4-dimethylphenyl)methyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(3,4-dimethylphenyl)methyl]-1,3-thiazolidin-4-one is CCCCOc1ccccc1C=NN=C1NC(=O)C(Cc2ccc(C)c(C)c2)S1.
What is the InChIKey of 2-[(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(3,4-dimethylphenyl)methyl]-1,3-thiazolidin-4-one?
The InChIKey is VGWVJAIUZPSTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-4-5-12-28-20-9-7-6-8-19(20)15-24-26-23-25-22(27)21(29-23)14-18-11-10-16(2)17(3)13-18/h6-11,13,15,21H,4-5,12,14H2,1-3H3,(H,25,26,27).
What are the key properties of 2-[(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(3,4-dimethylphenyl)methyl]-1,3-thiazolidin-4-one?
2-[(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(3,4-dimethylphenyl)methyl]-1,3-thiazolidin-4-one has a molecular weight of 409.56 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-butoxyphenyl)methylidenehydrazinylidene]-5-[(3,4-dimethylphenyl)methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135453626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).