3-ethenylperoxy-2-sulfanylidene-5-[[4-(2,4,6-trimethylphenyl)phenyl]methylidene]-1,3-thiazolidin-4-one

C21H19NO3S2 — CID 123146559

IUPAC3-ethenylperoxy-2-sulfanylidene-5-[[4-(2,4,6-trimethylphenyl)phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESC=COON1C(=O)C(=Cc2ccc(-c3c(C)cc(C)cc3C)cc2)SC1=S
InChIInChI=1S/C21H19NO3S2/c1-5-24-25-22-20(23)18(27-21(22)26)12-16-6-8-17(9-7-16)19-14(3)10-13(2)11-15(19)4/h5-12H,1H2,2-4H3
InChIKeyZOYXKWNGXXPILQ-UHFFFAOYSA-N
MW397.52 g/mol
LogP5.49
Rot. Bonds5

About 3-ethenylperoxy-2-sulfanylidene-5-[[4-(2,4,6-trimethylphenyl)phenyl]methylidene]-1,3-thiazolidin-4-one

3-ethenylperoxy-2-sulfanylidene-5-[[4-(2,4,6-trimethylphenyl)phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 123146559) has the molecular formula C21H19NO3S2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 3-ethenylperoxy-2-sulfanylidene-5-[[4-(2,4,6-trimethylphenyl)phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-ethenylperoxy-2-sulfanylidene-5-[[4-(2,4,6-trimethylphenyl)phenyl]methylidene]-1,3-thiazolidin-4-one
PubChem CID123146559
Molecular FormulaC21H19NO3S2
Molecular Weight397.52 g/mol
Exact Mass397.08
IUPAC Name3-ethenylperoxy-2-sulfanylidene-5-[[4-(2,4,6-trimethylphenyl)phenyl]methylidene]-1,3-thiazolidin-4-one
SMILESC=COON1C(=O)C(=Cc2ccc(-c3c(C)cc(C)cc3C)cc2)SC1=S
InChIInChI=1S/C21H19NO3S2/c1-5-24-25-22-20(23)18(27-21(22)26)12-16-6-8-17(9-7-16)19-14(3)10-13(2)11-15(19)4/h5-12H,1H2,2-4H3
InChIKeyZOYXKWNGXXPILQ-UHFFFAOYSA-N
XLogP5.49
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-ethenylperoxy-5-[(9-ethylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58130874
3-(2,4-dimethylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5159225
(5E)-5-[[4-(dimethylamino)naphthalen-1-yl]methylidene]-3-ethenylperoxy-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58130972
(5E)-3-methyl-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1227392
(5Z)-3-(2,6-dimethylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18838914
(5Z)-3-amino-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6264224
(5E)-3-(3-chloro-4-methylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5293311
(5Z)-3-(3-chlorophenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6011877
3-methyl-2-sulfanylidene-5-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 2864525
(5E)-3-tert-butyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50872477
3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)propanamide
CID 3428517
3-benzoyl-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 569929

Frequently Asked Questions

What is the IUPAC name of 3-ethenylperoxy-2-sulfanylidene-5-[[4-(2,4,6-trimethylphenyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 3-ethenylperoxy-2-sulfanylidene-5-[[4-(2,4,6-trimethylphenyl)phenyl]methylidene]-1,3-thiazolidin-4-one (CID 123146559) is 3-ethenylperoxy-2-sulfanylidene-5-[[4-(2,4,6-trimethylphenyl)phenyl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-ethenylperoxy-2-sulfanylidene-5-[[4-(2,4,6-trimethylphenyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-ethenylperoxy-2-sulfanylidene-5-[[4-(2,4,6-trimethylphenyl)phenyl]methylidene]-1,3-thiazolidin-4-one is C=COON1C(=O)C(=Cc2ccc(-c3c(C)cc(C)cc3C)cc2)SC1=S.
What is the InChIKey of 3-ethenylperoxy-2-sulfanylidene-5-[[4-(2,4,6-trimethylphenyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is ZOYXKWNGXXPILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3S2/c1-5-24-25-22-20(23)18(27-21(22)26)12-16-6-8-17(9-7-16)19-14(3)10-13(2)11-15(19)4/h5-12H,1H2,2-4H3.
What are the key properties of 3-ethenylperoxy-2-sulfanylidene-5-[[4-(2,4,6-trimethylphenyl)phenyl]methylidene]-1,3-thiazolidin-4-one?
3-ethenylperoxy-2-sulfanylidene-5-[[4-(2,4,6-trimethylphenyl)phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 397.52 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenylperoxy-2-sulfanylidene-5-[[4-(2,4,6-trimethylphenyl)phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 123146559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).