3-benzyl-5-[1-(4-hydroxyphenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H15NO2S2 — CID 3562993

IUPAC3-benzyl-5-[1-(4-hydroxyphenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(=C1SC(=S)N(Cc2ccccc2)C1=O)c1ccc(O)cc1
InChIInChI=1S/C18H15NO2S2/c1-12(14-7-9-15(20)10-8-14)16-17(21)19(18(22)23-16)11-13-5-3-2-4-6-13/h2-10,20H,11H2,1H3
InChIKeyLFBBKLQPNIUROD-UHFFFAOYSA-N
MW341.46 g/mol
LogP4.18
Rot. Bonds3

About 3-benzyl-5-[1-(4-hydroxyphenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-benzyl-5-[1-(4-hydroxyphenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3562993) has the molecular formula C18H15NO2S2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 3-benzyl-5-[1-(4-hydroxyphenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-benzyl-5-[1-(4-hydroxyphenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3562993
Molecular FormulaC18H15NO2S2
Molecular Weight341.46 g/mol
Exact Mass341.05
IUPAC Name3-benzyl-5-[1-(4-hydroxyphenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(=C1SC(=S)N(Cc2ccccc2)C1=O)c1ccc(O)cc1
InChIInChI=1S/C18H15NO2S2/c1-12(14-7-9-15(20)10-8-14)16-17(21)19(18(22)23-16)11-13-5-3-2-4-6-13/h2-10,20H,11H2,1H3
InChIKeyLFBBKLQPNIUROD-UHFFFAOYSA-N
XLogP4.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 54.18
H-Bond Donors ≤ 51
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-[(5E)-5-[1-(4-fluorophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 2142118
(5Z)-3-(2-ethylphenyl)-5-[1-(4-hydroxyphenyl)ethylidene]-1,3-thiazolidine-2,4-dione
CID 18836972
N-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-phenylacetamide
CID 21233395
N-[2-[(5Z)-5-[1-(4-hexylphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylsulfonyl]benzamide
CID 139939363
(5Z)-5-[1-(4-chlorophenyl)ethylidene]-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18838884
(5Z)-5-[1-(4-aminophenyl)ethylidene]-3-(2-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18838874
(2Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetonitrile
CID 121003215
(5Z)-2-[(2-chloro-3-pyridinyl)imino]-3-ethyl-5-[1-(4-hydroxyphenyl)ethylidene]-1,3-thiazolidin-4-one
CID 18843355
(5E)-3-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1214175
3-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2871396
(5Z)-3-benzyl-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6287572
3-benzyl-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5160468

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[1-(4-hydroxyphenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-benzyl-5-[1-(4-hydroxyphenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3562993) is 3-benzyl-5-[1-(4-hydroxyphenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-benzyl-5-[1-(4-hydroxyphenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-benzyl-5-[1-(4-hydroxyphenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC(=C1SC(=S)N(Cc2ccccc2)C1=O)c1ccc(O)cc1.
What is the InChIKey of 3-benzyl-5-[1-(4-hydroxyphenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LFBBKLQPNIUROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2S2/c1-12(14-7-9-15(20)10-8-14)16-17(21)19(18(22)23-16)11-13-5-3-2-4-6-13/h2-10,20H,11H2,1H3.
What are the key properties of 3-benzyl-5-[1-(4-hydroxyphenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-benzyl-5-[1-(4-hydroxyphenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 341.46 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[1-(4-hydroxyphenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3562993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).