(2E)-3-benzyl-2-[(Z)-(2-tert-butylcyclohexylidene)hydrazinylidene]-1,3-thiazolidin-4-one

C20H27N3OS — CID 118713904

IUPAC(2E)-3-benzyl-2-[(Z)-(2-tert-butylcyclohexylidene)hydrazinylidene]-1,3-thiazolidin-4-one
SMILESCC(C)(C)C1CCCC/C1=N/N=C1/SCC(=O)N1Cc1ccccc1
InChIInChI=1S/C20H27N3OS/c1-20(2,3)16-11-7-8-12-17(16)21-22-19-23(18(24)14-25-19)13-15-9-5-4-6-10-15/h4-6,9-10,16H,7-8,11-14H2,1-3H3/b21-17-,22-19+
InChIKeyZYMPLCOAOFJHGI-OJKJNISSSA-N
MW357.52 g/mol
LogP4.71
Rot. Bonds3

About (2E)-3-benzyl-2-[(Z)-(2-tert-butylcyclohexylidene)hydrazinylidene]-1,3-thiazolidin-4-one

(2E)-3-benzyl-2-[(Z)-(2-tert-butylcyclohexylidene)hydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 118713904) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is (2E)-3-benzyl-2-[(Z)-(2-tert-butylcyclohexylidene)hydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-3-benzyl-2-[(Z)-(2-tert-butylcyclohexylidene)hydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID118713904
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name(2E)-3-benzyl-2-[(Z)-(2-tert-butylcyclohexylidene)hydrazinylidene]-1,3-thiazolidin-4-one
SMILESCC(C)(C)C1CCCC/C1=N/N=C1/SCC(=O)N1Cc1ccccc1
InChIInChI=1S/C20H27N3OS/c1-20(2,3)16-11-7-8-12-17(16)21-22-19-23(18(24)14-25-19)13-15-9-5-4-6-10-15/h4-6,9-10,16H,7-8,11-14H2,1-3H3/b21-17-,22-19+
InChIKeyZYMPLCOAOFJHGI-OJKJNISSSA-N
XLogP4.71
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.71
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 (2E)-3-benzyl-2-[(Z)-(2-tert-butylcyclohexylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-3-benzyl-2-[(Z)-(2-tert-butylcyclohexylidene)hydrazinylidene]-1,3-thiazolidin-4-one (CID 118713904) is (2E)-3-benzyl-2-[(Z)-(2-tert-butylcyclohexylidene)hydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-3-benzyl-2-[(Z)-(2-tert-butylcyclohexylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-3-benzyl-2-[(Z)-(2-tert-butylcyclohexylidene)hydrazinylidene]-1,3-thiazolidin-4-one is CC(C)(C)C1CCCC/C1=N/N=C1/SCC(=O)N1Cc1ccccc1.
What is the InChIKey of (2E)-3-benzyl-2-[(Z)-(2-tert-butylcyclohexylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is ZYMPLCOAOFJHGI-OJKJNISSSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-20(2,3)16-11-7-8-12-17(16)21-22-19-23(18(24)14-25-19)13-15-9-5-4-6-10-15/h4-6,9-10,16H,7-8,11-14H2,1-3H3/b21-17-,22-19+.
What are the key properties of (2E)-3-benzyl-2-[(Z)-(2-tert-butylcyclohexylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
(2E)-3-benzyl-2-[(Z)-(2-tert-butylcyclohexylidene)hydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 357.52 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-benzyl-2-[(Z)-(2-tert-butylcyclohexylidene)hydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 118713904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).