(5E)-3-(2,6-dimethylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C17H15NO2S2 — CID 18838956

IUPAC(5E)-3-(2,6-dimethylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(/C=C2/SC(=S)N(c3c(C)cccc3C)C2=O)o1
InChIInChI=1S/C17H15NO2S2/c1-10-5-4-6-11(2)15(10)18-16(19)14(22-17(18)21)9-13-8-7-12(3)20-13/h4-9H,1-3H3/b14-9+
InChIKeyZOFJWSCUFBCEBV-NTEUORMPSA-N
MW329.45 g/mol
LogP4.61
Rot. Bonds2

About (5E)-3-(2,6-dimethylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(2,6-dimethylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18838956) has the molecular formula C17H15NO2S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is (5E)-3-(2,6-dimethylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(2,6-dimethylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID18838956
Molecular FormulaC17H15NO2S2
Molecular Weight329.45 g/mol
Exact Mass329.05
IUPAC Name(5E)-3-(2,6-dimethylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(/C=C2/SC(=S)N(c3c(C)cccc3C)C2=O)o1
InChIInChI=1S/C17H15NO2S2/c1-10-5-4-6-11(2)15(10)18-16(19)14(22-17(18)21)9-13-8-7-12(3)20-13/h4-9H,1-3H3/b14-9+
InChIKeyZOFJWSCUFBCEBV-NTEUORMPSA-N
XLogP4.61
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(2,3-dimethylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1364223
5-[(5-methylfuran-2-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1328225
(5Z)-3-(4-hydroxyphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1366139
(5Z)-3-(2,6-dimethylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18838914
5-[(5-methylfuran-2-yl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4692283
4-[5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 4760589
(5Z)-3-(2,6-dimethylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18838917
(5Z)-3-(2,4-dichlorophenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 30206663
5-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid
CID 2132864
(5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126202665
(5Z)-3-[4-(diethylamino)phenyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6527072
4-methyl-3-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 7655380

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2,6-dimethylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(2,6-dimethylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18838956) is (5E)-3-(2,6-dimethylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(2,6-dimethylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(2,6-dimethylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(/C=C2/SC(=S)N(c3c(C)cccc3C)C2=O)o1.
What is the InChIKey of (5E)-3-(2,6-dimethylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ZOFJWSCUFBCEBV-NTEUORMPSA-N. The full InChI is InChI=1S/C17H15NO2S2/c1-10-5-4-6-11(2)15(10)18-16(19)14(22-17(18)21)9-13-8-7-12(3)20-13/h4-9H,1-3H3/b14-9+.
What are the key properties of (5E)-3-(2,6-dimethylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(2,6-dimethylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 329.45 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(2,6-dimethylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18838956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).