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

C21H22ClN3OS — CID 7412162

IUPAC(2Z,5S)-3-benzyl-5-butyl-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCCC[C@@H]1S/C(=N\N=C/c2ccc(Cl)cc2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C21H22ClN3OS/c1-2-3-9-19-20(26)25(15-17-7-5-4-6-8-17)21(27-19)24-23-14-16-10-12-18(22)13-11-16/h4-8,10-14,19H,2-3,9,15H2,1H3/b23-14-,24-21-/t19-/m0/s1
InChIKeyZUHJQWILXLUPQH-NUMJOKDGSA-N
MW399.95 g/mol
LogP5.36
Rot. Bonds7

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

(2Z,5S)-3-benzyl-5-butyl-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 7412162) has the molecular formula C21H22ClN3OS and a molecular weight of 399.95 g/mol. Its IUPAC name is (2Z,5S)-3-benzyl-5-butyl-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z,5S)-3-benzyl-5-butyl-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID7412162
Molecular FormulaC21H22ClN3OS
Molecular Weight399.95 g/mol
Exact Mass399.12
IUPAC Name(2Z,5S)-3-benzyl-5-butyl-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCCC[C@@H]1S/C(=N\N=C/c2ccc(Cl)cc2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C21H22ClN3OS/c1-2-3-9-19-20(26)25(15-17-7-5-4-6-8-17)21(27-19)24-23-14-16-10-12-18(22)13-11-16/h4-8,10-14,19H,2-3,9,15H2,1H3/b23-14-,24-21-/t19-/m0/s1
InChIKeyZUHJQWILXLUPQH-NUMJOKDGSA-N
XLogP5.36
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.95
LogP ≤ 55.36
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,5S)-3-benzyl-5-butyl-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z,5S)-3-benzyl-5-butyl-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 7412162) is (2Z,5S)-3-benzyl-5-butyl-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z,5S)-3-benzyl-5-butyl-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z,5S)-3-benzyl-5-butyl-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is CCCC[C@@H]1S/C(=N\N=C/c2ccc(Cl)cc2)N(Cc2ccccc2)C1=O.
What is the InChIKey of (2Z,5S)-3-benzyl-5-butyl-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is ZUHJQWILXLUPQH-NUMJOKDGSA-N. The full InChI is InChI=1S/C21H22ClN3OS/c1-2-3-9-19-20(26)25(15-17-7-5-4-6-8-17)21(27-19)24-23-14-16-10-12-18(22)13-11-16/h4-8,10-14,19H,2-3,9,15H2,1H3/b23-14-,24-21-/t19-/m0/s1.
What are the key properties of (2Z,5S)-3-benzyl-5-butyl-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2Z,5S)-3-benzyl-5-butyl-2-[(Z)-(4-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 399.95 g/mol, XLogP of 5.36, 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-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 7412162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).