3-benzyl-4-hydroxy-5-[(1E,3E)-5-phenyliminopenta-1,3-dienyl]-1,3-thiazole-2-thione

C21H18N2OS2 — CID 135400446

IUPAC3-benzyl-4-hydroxy-5-[(1E,3E)-5-phenyliminopenta-1,3-dienyl]-1,3-thiazole-2-thione
SMILESOc1c(/C=C/C=C/C=N/c2ccccc2)sc(=S)n1Cc1ccccc1
InChIInChI=1S/C21H18N2OS2/c24-20-19(14-8-3-9-15-22-18-12-6-2-7-13-18)26-21(25)23(20)16-17-10-4-1-5-11-17/h1-15,24H,16H2/b9-3+,14-8+,22-15+
InChIKeyXOSYJTNDDDQDBY-XTBOREAWSA-N
MW378.52 g/mol
LogP6.00
Rot. Bonds6

About 3-benzyl-4-hydroxy-5-[(1E,3E)-5-phenyliminopenta-1,3-dienyl]-1,3-thiazole-2-thione

3-benzyl-4-hydroxy-5-[(1E,3E)-5-phenyliminopenta-1,3-dienyl]-1,3-thiazole-2-thione (PubChem CID 135400446) has the molecular formula C21H18N2OS2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 3-benzyl-4-hydroxy-5-[(1E,3E)-5-phenyliminopenta-1,3-dienyl]-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-benzyl-4-hydroxy-5-[(1E,3E)-5-phenyliminopenta-1,3-dienyl]-1,3-thiazole-2-thione
PubChem CID135400446
Molecular FormulaC21H18N2OS2
Molecular Weight378.52 g/mol
Exact Mass378.09
IUPAC Name3-benzyl-4-hydroxy-5-[(1E,3E)-5-phenyliminopenta-1,3-dienyl]-1,3-thiazole-2-thione
SMILESOc1c(/C=C/C=C/C=N/c2ccccc2)sc(=S)n1Cc1ccccc1
InChIInChI=1S/C21H18N2OS2/c24-20-19(14-8-3-9-15-22-18-12-6-2-7-13-18)26-21(25)23(20)16-17-10-4-1-5-11-17/h1-15,24H,16H2/b9-3+,14-8+,22-15+
InChIKeyXOSYJTNDDDQDBY-XTBOREAWSA-N
XLogP6.00
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-Thiazolidinone, 3-ethyl-5-[(phenylamino)methylene]-2-thioxo-
CID 170221
(5Z)-5-[(phenylamino)methylidene]-3-(prop-2-en-1-yl)-2-thioxo-1,3-thiazolidin-4-one
CID 1870876
5-(Anilinomethylene)-3-benzyl-2-thioxo-1,3-thiazolidin-4-one
CID 1215260
(5Z)-5-(anilinomethylidene)-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4274100
3-Ethyl-5-(indol-3-ylmethylene)-2-thioxo-1,3-thiazolidin-4-one
CID 135400590
3-Butyl-5-(5-phenylamino-penta-2,4-dienylidene)-2-thioxo-thiazolidin-4-one
CID 135451622
4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-3-propan-2-yl-1,3-thiazole-2-thione
CID 135719225
3-Ethyl-5-(5-phenylamino-penta-2,4-dienylidene)-2-thioxo-thiazolidin-4-one
CID 135451167
3-Ethyl-4-hydroxy-5-(indol-3-ylidenemethyl)-1,3-thiazole-2-thione
CID 349343
(Z)-3-cyclopentyl-5-(((2,4-dimethylphenyl)amino)methylene)-2-thioxothiazolidin-4-one
CID 135398847
5-(5-Anilino-2,4-pentadien-1-ylidene)-3-benzyl-2-thioxo-1,3-thiazolidin-4-one
CID 2828963
3-Ethyl-4-hydroxy-5-(5-phenyliminopenta-1,3-dienyl)-1,3-thiazole-2-thione
CID 3115051

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-hydroxy-5-[(1E,3E)-5-phenyliminopenta-1,3-dienyl]-1,3-thiazole-2-thione?
The IUPAC name of 3-benzyl-4-hydroxy-5-[(1E,3E)-5-phenyliminopenta-1,3-dienyl]-1,3-thiazole-2-thione (CID 135400446) is 3-benzyl-4-hydroxy-5-[(1E,3E)-5-phenyliminopenta-1,3-dienyl]-1,3-thiazole-2-thione.
What is the SMILES notation for 3-benzyl-4-hydroxy-5-[(1E,3E)-5-phenyliminopenta-1,3-dienyl]-1,3-thiazole-2-thione?
The canonical SMILES for 3-benzyl-4-hydroxy-5-[(1E,3E)-5-phenyliminopenta-1,3-dienyl]-1,3-thiazole-2-thione is Oc1c(/C=C/C=C/C=N/c2ccccc2)sc(=S)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-4-hydroxy-5-[(1E,3E)-5-phenyliminopenta-1,3-dienyl]-1,3-thiazole-2-thione?
The InChIKey is XOSYJTNDDDQDBY-XTBOREAWSA-N. The full InChI is InChI=1S/C21H18N2OS2/c24-20-19(14-8-3-9-15-22-18-12-6-2-7-13-18)26-21(25)23(20)16-17-10-4-1-5-11-17/h1-15,24H,16H2/b9-3+,14-8+,22-15+.
What are the key properties of 3-benzyl-4-hydroxy-5-[(1E,3E)-5-phenyliminopenta-1,3-dienyl]-1,3-thiazole-2-thione?
3-benzyl-4-hydroxy-5-[(1E,3E)-5-phenyliminopenta-1,3-dienyl]-1,3-thiazole-2-thione has a molecular weight of 378.52 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-hydroxy-5-[(1E,3E)-5-phenyliminopenta-1,3-dienyl]-1,3-thiazole-2-thione is sourced from PubChem (CID 135400446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).