(2Z,5S)-3-benzyl-5-butyl-2-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C22H25N3OS — CID 7407970

IUPAC(2Z,5S)-3-benzyl-5-butyl-2-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCCC[C@@H]1S/C(=N\N=C/c2ccc(C)cc2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C22H25N3OS/c1-3-4-10-20-21(26)25(16-19-8-6-5-7-9-19)22(27-20)24-23-15-18-13-11-17(2)12-14-18/h5-9,11-15,20H,3-4,10,16H2,1-2H3/b23-15-,24-22-/t20-/m0/s1
InChIKeyNGSNJSSGLRAOBF-WZFXERHHSA-N
MW379.53 g/mol
LogP5.02
Rot. Bonds7

About (2Z,5S)-3-benzyl-5-butyl-2-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2Z,5S)-3-benzyl-5-butyl-2-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 7407970) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is (2Z,5S)-3-benzyl-5-butyl-2-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z,5S)-3-benzyl-5-butyl-2-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID7407970
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC Name(2Z,5S)-3-benzyl-5-butyl-2-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCCC[C@@H]1S/C(=N\N=C/c2ccc(C)cc2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C22H25N3OS/c1-3-4-10-20-21(26)25(16-19-8-6-5-7-9-19)22(27-20)24-23-15-18-13-11-17(2)12-14-18/h5-9,11-15,20H,3-4,10,16H2,1-2H3/b23-15-,24-22-/t20-/m0/s1
InChIKeyNGSNJSSGLRAOBF-WZFXERHHSA-N
XLogP5.02
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.53
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-3-benzyl-5-butyl-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 7412162
5-butyl-3-[(2-methylphenyl)methyl]-2-[(4-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 3319992
(2Z,5R)-2-[(Z)-benzylidenehydrazinylidene]-5-butyl-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-4-one
CID 7409708
(2Z,5S)-3-benzyl-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-5-propyl-1,3-thiazolidin-4-one
CID 6885265
(2Z)-2-[(E)-benzylidenehydrazinylidene]-3-[(4-fluorophenyl)methyl]-5-propyl-1,3-thiazolidin-4-one
CID 46861462
5-butyl-2-[[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-4-one
CID 3834686
(2Z,5R)-5-butyl-2-[(Z)-(2,4-dimethylphenyl)methylidenehydrazinylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-4-one
CID 7408042
(2Z,5S)-5-butyl-3-[(4-methoxyphenyl)methyl]-2-[(Z)-(2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 7461310
(2Z,5R)-5-butyl-3-[(4-methoxyphenyl)methyl]-2-[(Z)-(2-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 7461309
2-[(4-bromophenyl)methylidenehydrazinylidene]-3-[(4-fluorophenyl)methyl]-5-propyl-1,3-thiazolidin-4-one
CID 3733865
(2Z,5R)-5-butyl-3-[(4-methoxyphenyl)methyl]-2-[(Z)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 7472270
5-butyl-3-[(2-methylphenyl)methyl]-2-(thiophen-2-ylmethylidenehydrazinylidene)-1,3-thiazolidin-4-one
CID 3412030

Frequently Asked Questions

What is the IUPAC name of (2Z,5S)-3-benzyl-5-butyl-2-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z,5S)-3-benzyl-5-butyl-2-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 7407970) is (2Z,5S)-3-benzyl-5-butyl-2-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z,5S)-3-benzyl-5-butyl-2-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z,5S)-3-benzyl-5-butyl-2-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is CCCC[C@@H]1S/C(=N\N=C/c2ccc(C)cc2)N(Cc2ccccc2)C1=O.
What is the InChIKey of (2Z,5S)-3-benzyl-5-butyl-2-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is NGSNJSSGLRAOBF-WZFXERHHSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-3-4-10-20-21(26)25(16-19-8-6-5-7-9-19)22(27-20)24-23-15-18-13-11-17(2)12-14-18/h5-9,11-15,20H,3-4,10,16H2,1-2H3/b23-15-,24-22-/t20-/m0/s1.
What are the key properties of (2Z,5S)-3-benzyl-5-butyl-2-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2Z,5S)-3-benzyl-5-butyl-2-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 379.53 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5S)-3-benzyl-5-butyl-2-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 7407970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).