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

C16H16N2OS2 — CID 135451167

IUPAC3-ethyl-4-hydroxy-5-[(1E,3E)-5-phenyliminopenta-1,3-dienyl]-1,3-thiazole-2-thione
SMILESCCn1c(O)c(/C=C/C=C/C=N/c2ccccc2)sc1=S
InChIInChI=1S/C16H16N2OS2/c1-2-18-15(19)14(21-16(18)20)11-7-4-8-12-17-13-9-5-3-6-10-13/h3-12,19H,2H2,1H3/b8-4+,11-7+,17-12+
InChIKeySEQDAZDRLKFKFB-NGCIOSTPSA-N
MW316.45 g/mol
LogP4.98
Rot. Bonds5

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

3-ethyl-4-hydroxy-5-[(1E,3E)-5-phenyliminopenta-1,3-dienyl]-1,3-thiazole-2-thione (PubChem CID 135451167) has the molecular formula C16H16N2OS2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 3-ethyl-4-hydroxy-5-[(1E,3E)-5-phenyliminopenta-1,3-dienyl]-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-ethyl-4-hydroxy-5-[(1E,3E)-5-phenyliminopenta-1,3-dienyl]-1,3-thiazole-2-thione
PubChem CID135451167
Molecular FormulaC16H16N2OS2
Molecular Weight316.45 g/mol
Exact Mass316.07
IUPAC Name3-ethyl-4-hydroxy-5-[(1E,3E)-5-phenyliminopenta-1,3-dienyl]-1,3-thiazole-2-thione
SMILESCCn1c(O)c(/C=C/C=C/C=N/c2ccccc2)sc1=S
InChIInChI=1S/C16H16N2OS2/c1-2-18-15(19)14(21-16(18)20)11-7-4-8-12-17-13-9-5-3-6-10-13/h3-12,19H,2H2,1H3/b8-4+,11-7+,17-12+
InChIKeySEQDAZDRLKFKFB-NGCIOSTPSA-N
XLogP4.98
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.98
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
(E)-3-ethyl-5-((phenylamino)methylene)thiazolidine-2,4-dione
CID 1416942
(5Z)-5-(anilinomethylidene)-3-ethyl-2-sulfanylidene-1,3-oxazolidin-4-one
CID 644817
(5Z)-5-[(phenylamino)methylidene]-3-(prop-2-en-1-yl)-2-thioxo-1,3-thiazolidin-4-one
CID 1870876
2-[5-(Anilinomethylidene)-4-oxo-2-sulfanylidene-3-thiazolidinyl]acetic acid
CID 2831516
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-Thiazolidinone, 5-[(phenylamino)methylene]-2-thioxo-
CID 2838364
5-(5-Anilino-2,4-pentadienylidene)-3-benzyl-2-thioxo-1,3-thiazolidin-4-one
CID 135400446
3-Ethyl-4-hydroxy-5-(indol-3-ylidenemethyl)-1,3-thiazole-2-thione
CID 349343

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-hydroxy-5-[(1E,3E)-5-phenyliminopenta-1,3-dienyl]-1,3-thiazole-2-thione?
The IUPAC name of 3-ethyl-4-hydroxy-5-[(1E,3E)-5-phenyliminopenta-1,3-dienyl]-1,3-thiazole-2-thione (CID 135451167) is 3-ethyl-4-hydroxy-5-[(1E,3E)-5-phenyliminopenta-1,3-dienyl]-1,3-thiazole-2-thione.
What is the SMILES notation for 3-ethyl-4-hydroxy-5-[(1E,3E)-5-phenyliminopenta-1,3-dienyl]-1,3-thiazole-2-thione?
The canonical SMILES for 3-ethyl-4-hydroxy-5-[(1E,3E)-5-phenyliminopenta-1,3-dienyl]-1,3-thiazole-2-thione is CCn1c(O)c(/C=C/C=C/C=N/c2ccccc2)sc1=S.
What is the InChIKey of 3-ethyl-4-hydroxy-5-[(1E,3E)-5-phenyliminopenta-1,3-dienyl]-1,3-thiazole-2-thione?
The InChIKey is SEQDAZDRLKFKFB-NGCIOSTPSA-N. The full InChI is InChI=1S/C16H16N2OS2/c1-2-18-15(19)14(21-16(18)20)11-7-4-8-12-17-13-9-5-3-6-10-13/h3-12,19H,2H2,1H3/b8-4+,11-7+,17-12+.
What are the key properties of 3-ethyl-4-hydroxy-5-[(1E,3E)-5-phenyliminopenta-1,3-dienyl]-1,3-thiazole-2-thione?
3-ethyl-4-hydroxy-5-[(1E,3E)-5-phenyliminopenta-1,3-dienyl]-1,3-thiazole-2-thione has a molecular weight of 316.45 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-hydroxy-5-[(1E,3E)-5-phenyliminopenta-1,3-dienyl]-1,3-thiazole-2-thione is sourced from PubChem (CID 135451167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).