(2E)-5-benzyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-4-one

C13H15N3OS — CID 135458733

IUPAC(2E)-5-benzyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-4-one
SMILESCC(C)=N/N=C1\NC(=O)C(Cc2ccccc2)S1
InChIInChI=1S/C13H15N3OS/c1-9(2)15-16-13-14-12(17)11(18-13)8-10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,14,16,17)
InChIKeyKMLJNIBFOMREKF-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.21
Rot. Bonds3

About (2E)-5-benzyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-4-one

(2E)-5-benzyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-4-one (PubChem CID 135458733) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is (2E)-5-benzyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-5-benzyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-4-one
PubChem CID135458733
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name(2E)-5-benzyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-4-one
SMILESCC(C)=N/N=C1\NC(=O)C(Cc2ccccc2)S1
InChIInChI=1S/C13H15N3OS/c1-9(2)15-16-13-14-12(17)11(18-13)8-10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,14,16,17)
InChIKeyKMLJNIBFOMREKF-UHFFFAOYSA-N
XLogP2.21
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
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 (2E)-5-benzyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-5-benzyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-4-one (CID 135458733) is (2E)-5-benzyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-5-benzyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-5-benzyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-4-one is CC(C)=N/N=C1\NC(=O)C(Cc2ccccc2)S1.
What is the InChIKey of (2E)-5-benzyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-4-one?
The InChIKey is KMLJNIBFOMREKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-9(2)15-16-13-14-12(17)11(18-13)8-10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,14,16,17).
What are the key properties of (2E)-5-benzyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-4-one?
(2E)-5-benzyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-4-one has a molecular weight of 261.35 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-benzyl-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135458733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).