(2Z,5R)-5-butyl-2-[(Z)-(2,4-dimethylphenyl)methylidenehydrazinylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-4-one

C23H26FN3OS — CID 7408042

IUPAC(2Z,5R)-5-butyl-2-[(Z)-(2,4-dimethylphenyl)methylidenehydrazinylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-4-one
SMILESCCCC[C@H]1S/C(=N\N=C/c2ccc(C)cc2C)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C23H26FN3OS/c1-4-5-6-21-22(28)27(15-18-8-11-20(24)12-9-18)23(29-21)26-25-14-19-10-7-16(2)13-17(19)3/h7-14,21H,4-6,15H2,1-3H3/b25-14-,26-23-/t21-/m1/s1
InChIKeyCBXLGGVASYWVNZ-BEWCOIKCSA-N
MW411.55 g/mol
LogP5.47
Rot. Bonds7

About (2Z,5R)-5-butyl-2-[(Z)-(2,4-dimethylphenyl)methylidenehydrazinylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-4-one

(2Z,5R)-5-butyl-2-[(Z)-(2,4-dimethylphenyl)methylidenehydrazinylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-4-one (PubChem CID 7408042) has the molecular formula C23H26FN3OS and a molecular weight of 411.55 g/mol. Its IUPAC name is (2Z,5R)-5-butyl-2-[(Z)-(2,4-dimethylphenyl)methylidenehydrazinylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z,5R)-5-butyl-2-[(Z)-(2,4-dimethylphenyl)methylidenehydrazinylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-4-one
PubChem CID7408042
Molecular FormulaC23H26FN3OS
Molecular Weight411.55 g/mol
Exact Mass411.18
IUPAC Name(2Z,5R)-5-butyl-2-[(Z)-(2,4-dimethylphenyl)methylidenehydrazinylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-4-one
SMILESCCCC[C@H]1S/C(=N\N=C/c2ccc(C)cc2C)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C23H26FN3OS/c1-4-5-6-21-22(28)27(15-18-8-11-20(24)12-9-18)23(29-21)26-25-14-19-10-7-16(2)13-17(19)3/h7-14,21H,4-6,15H2,1-3H3/b25-14-,26-23-/t21-/m1/s1
InChIKeyCBXLGGVASYWVNZ-BEWCOIKCSA-N
XLogP5.47
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.47
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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Frequently Asked Questions

What is the IUPAC name of (2Z,5R)-5-butyl-2-[(Z)-(2,4-dimethylphenyl)methylidenehydrazinylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z,5R)-5-butyl-2-[(Z)-(2,4-dimethylphenyl)methylidenehydrazinylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-4-one (CID 7408042) is (2Z,5R)-5-butyl-2-[(Z)-(2,4-dimethylphenyl)methylidenehydrazinylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z,5R)-5-butyl-2-[(Z)-(2,4-dimethylphenyl)methylidenehydrazinylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z,5R)-5-butyl-2-[(Z)-(2,4-dimethylphenyl)methylidenehydrazinylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-4-one is CCCC[C@H]1S/C(=N\N=C/c2ccc(C)cc2C)N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of (2Z,5R)-5-butyl-2-[(Z)-(2,4-dimethylphenyl)methylidenehydrazinylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-4-one?
The InChIKey is CBXLGGVASYWVNZ-BEWCOIKCSA-N. The full InChI is InChI=1S/C23H26FN3OS/c1-4-5-6-21-22(28)27(15-18-8-11-20(24)12-9-18)23(29-21)26-25-14-19-10-7-16(2)13-17(19)3/h7-14,21H,4-6,15H2,1-3H3/b25-14-,26-23-/t21-/m1/s1.
What are the key properties of (2Z,5R)-5-butyl-2-[(Z)-(2,4-dimethylphenyl)methylidenehydrazinylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-4-one?
(2Z,5R)-5-butyl-2-[(Z)-(2,4-dimethylphenyl)methylidenehydrazinylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-4-one has a molecular weight of 411.55 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5R)-5-butyl-2-[(Z)-(2,4-dimethylphenyl)methylidenehydrazinylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 7408042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).