5-benzyl-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C22H25N3O3S — CID 135464733

IUPAC5-benzyl-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCCCOc1ccc(C=NN=C2NC(=O)C(Cc3ccccc3)S2)cc1OC
InChIInChI=1S/C22H25N3O3S/c1-3-4-12-28-18-11-10-17(13-19(18)27-2)15-23-25-22-24-21(26)20(29-22)14-16-8-6-5-7-9-16/h5-11,13,15,20H,3-4,12,14H2,1-2H3,(H,24,25,26)
InChIKeyBDEHEBYFDGKADU-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.04
Rot. Bonds9

About 5-benzyl-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

5-benzyl-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135464733) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 5-benzyl-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-benzyl-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID135464733
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name5-benzyl-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCCCOc1ccc(C=NN=C2NC(=O)C(Cc3ccccc3)S2)cc1OC
InChIInChI=1S/C22H25N3O3S/c1-3-4-12-28-18-11-10-17(13-19(18)27-2)15-23-25-22-24-21(26)20(29-22)14-16-8-6-5-7-9-16/h5-11,13,15,20H,3-4,12,14H2,1-2H3,(H,24,25,26)
InChIKeyBDEHEBYFDGKADU-UHFFFAOYSA-N
XLogP4.04
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-5-[(4-butylphenyl)methyl]-2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135602835
(2E)-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-5-[(2-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135600988
(2Z)-5-[(3-methoxyphenyl)methyl]-2-[(E)-(3-methoxy-4-propoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135602811
(2E)-2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-[(4-methylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135711959
(2Z)-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-5-methyl-1,3-thiazolidin-4-one
CID 135711088
(2Z,5R)-2-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazolidin-4-one
CID 135958753
2-[2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621446
(2E)-5-[(4-chlorophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135747355
5-[(3-chlorophenyl)methyl]-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137221785
2-[(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-[(3-nitrophenyl)methyl]-1,3-thiazolidin-4-one
CID 135469377
(2E)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-5-(naphthalen-1-ylmethyl)-1,3-thiazolidin-4-one
CID 135759643
(2E,5S)-5-[(4-butylphenyl)methyl]-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 136668808

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 5-benzyl-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 135464733) is 5-benzyl-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-benzyl-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 5-benzyl-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is CCCCOc1ccc(C=NN=C2NC(=O)C(Cc3ccccc3)S2)cc1OC.
What is the InChIKey of 5-benzyl-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is BDEHEBYFDGKADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-3-4-12-28-18-11-10-17(13-19(18)27-2)15-23-25-22-24-21(26)20(29-22)14-16-8-6-5-7-9-16/h5-11,13,15,20H,3-4,12,14H2,1-2H3,(H,24,25,26).
What are the key properties of 5-benzyl-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
5-benzyl-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 411.53 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[(4-butoxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135464733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).