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

C18H20N2OS2 — CID 135451622

IUPAC3-butyl-4-hydroxy-5-[(1E,3E)-5-phenyliminopenta-1,3-dienyl]-1,3-thiazole-2-thione
SMILESCCCCn1c(O)c(/C=C/C=C/C=N/c2ccccc2)sc1=S
InChIInChI=1S/C18H20N2OS2/c1-2-3-14-20-17(21)16(23-18(20)22)12-8-5-9-13-19-15-10-6-4-7-11-15/h4-13,21H,2-3,14H2,1H3/b9-5+,12-8+,19-13+
InChIKeyUDFOLNQMBFAAFP-DJTHVVNESA-N
MW344.51 g/mol
LogP5.76
Rot. Bonds7

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

3-butyl-4-hydroxy-5-[(1E,3E)-5-phenyliminopenta-1,3-dienyl]-1,3-thiazole-2-thione (PubChem CID 135451622) has the molecular formula C18H20N2OS2 and a molecular weight of 344.51 g/mol. Its IUPAC name is 3-butyl-4-hydroxy-5-[(1E,3E)-5-phenyliminopenta-1,3-dienyl]-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-butyl-4-hydroxy-5-[(1E,3E)-5-phenyliminopenta-1,3-dienyl]-1,3-thiazole-2-thione
PubChem CID135451622
Molecular FormulaC18H20N2OS2
Molecular Weight344.51 g/mol
Exact Mass344.10
IUPAC Name3-butyl-4-hydroxy-5-[(1E,3E)-5-phenyliminopenta-1,3-dienyl]-1,3-thiazole-2-thione
SMILESCCCCn1c(O)c(/C=C/C=C/C=N/c2ccccc2)sc1=S
InChIInChI=1S/C18H20N2OS2/c1-2-3-14-20-17(21)16(23-18(20)22)12-8-5-9-13-19-15-10-6-4-7-11-15/h4-13,21H,2-3,14H2,1H3/b9-5+,12-8+,19-13+
InChIKeyUDFOLNQMBFAAFP-DJTHVVNESA-N
XLogP5.76
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.51
LogP ≤ 55.76
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
3-Ethyl-5-[(phenylamino)methylene]-2-thioxo-1,3-oxazolidin-4-one
CID 644817
(5E)-5-(1H-benzimidazol-2-ylmethylene)-3-[4-(diethylamino)phenyl]-2-thioxo-1,3-thiazolidin-4-one
CID 2030107
5-[(Phenylamino)methylidene]-3-(prop-2-en-1-yl)-2-sulfanylidene-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
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-5-(5-phenylamino-penta-2,4-dienylidene)-2-thioxo-thiazolidin-4-one
CID 135451167
(5E)-3-methyl-5-[(phenylamino)methylidene]-2-thioxo-1,3-oxazolidin-4-one
CID 3850036

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-hydroxy-5-[(1E,3E)-5-phenyliminopenta-1,3-dienyl]-1,3-thiazole-2-thione?
The IUPAC name of 3-butyl-4-hydroxy-5-[(1E,3E)-5-phenyliminopenta-1,3-dienyl]-1,3-thiazole-2-thione (CID 135451622) is 3-butyl-4-hydroxy-5-[(1E,3E)-5-phenyliminopenta-1,3-dienyl]-1,3-thiazole-2-thione.
What is the SMILES notation for 3-butyl-4-hydroxy-5-[(1E,3E)-5-phenyliminopenta-1,3-dienyl]-1,3-thiazole-2-thione?
The canonical SMILES for 3-butyl-4-hydroxy-5-[(1E,3E)-5-phenyliminopenta-1,3-dienyl]-1,3-thiazole-2-thione is CCCCn1c(O)c(/C=C/C=C/C=N/c2ccccc2)sc1=S.
What is the InChIKey of 3-butyl-4-hydroxy-5-[(1E,3E)-5-phenyliminopenta-1,3-dienyl]-1,3-thiazole-2-thione?
The InChIKey is UDFOLNQMBFAAFP-DJTHVVNESA-N. The full InChI is InChI=1S/C18H20N2OS2/c1-2-3-14-20-17(21)16(23-18(20)22)12-8-5-9-13-19-15-10-6-4-7-11-15/h4-13,21H,2-3,14H2,1H3/b9-5+,12-8+,19-13+.
What are the key properties of 3-butyl-4-hydroxy-5-[(1E,3E)-5-phenyliminopenta-1,3-dienyl]-1,3-thiazole-2-thione?
3-butyl-4-hydroxy-5-[(1E,3E)-5-phenyliminopenta-1,3-dienyl]-1,3-thiazole-2-thione has a molecular weight of 344.51 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-hydroxy-5-[(1E,3E)-5-phenyliminopenta-1,3-dienyl]-1,3-thiazole-2-thione is sourced from PubChem (CID 135451622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).