(2E)-3-benzyl-2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one

C24H29N3O2S — CID 10410067

IUPAC(2E)-3-benzyl-2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
SMILESCC(C)(C)C1=CC(=N/N=C2/SCC(=O)N2Cc2ccccc2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C24H29N3O2S/c1-23(2,3)18-12-17(13-19(21(18)29)24(4,5)6)25-26-22-27(20(28)15-30-22)14-16-10-8-7-9-11-16/h7-13H,14-15H2,1-6H3/b26-22+
InChIKeyFRICAPCCHVNYHY-XTCLZLMSSA-N
MW423.58 g/mol
LogP5.00
Rot. Bonds3

About (2E)-3-benzyl-2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one

(2E)-3-benzyl-2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 10410067) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is (2E)-3-benzyl-2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-3-benzyl-2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID10410067
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC Name(2E)-3-benzyl-2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
SMILESCC(C)(C)C1=CC(=N/N=C2/SCC(=O)N2Cc2ccccc2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C24H29N3O2S/c1-23(2,3)18-12-17(13-19(21(18)29)24(4,5)6)25-26-22-27(20(28)15-30-22)14-16-10-8-7-9-11-16/h7-13H,14-15H2,1-6H3/b26-22+
InChIKeyFRICAPCCHVNYHY-XTCLZLMSSA-N
XLogP5.00
TPSA62.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'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-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-3-benzyl-2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one (CID 10410067) is (2E)-3-benzyl-2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-3-benzyl-2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-3-benzyl-2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one is CC(C)(C)C1=CC(=N/N=C2/SCC(=O)N2Cc2ccccc2)C=C(C(C)(C)C)C1=O.
What is the InChIKey of (2E)-3-benzyl-2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is FRICAPCCHVNYHY-XTCLZLMSSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-23(2,3)18-12-17(13-19(21(18)29)24(4,5)6)25-26-22-27(20(28)15-30-22)14-16-10-8-7-9-11-16/h7-13H,14-15H2,1-6H3/b26-22+.
What are the key properties of (2E)-3-benzyl-2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one?
(2E)-3-benzyl-2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 423.58 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-benzyl-2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 10410067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).