3-ethyl-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C13H13NO2S2 — CID 1344678

IUPAC3-ethyl-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=Cc2cc(C)ccc2O)SC1=S
InChIInChI=1S/C13H13NO2S2/c1-3-14-12(16)11(18-13(14)17)7-9-6-8(2)4-5-10(9)15/h4-7,15H,3H2,1-2H3
InChIKeyUFVWCBFLYILRRP-UHFFFAOYSA-N
MW279.39 g/mol
LogP2.92
Rot. Bonds2

About 3-ethyl-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-ethyl-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1344678) has the molecular formula C13H13NO2S2 and a molecular weight of 279.39 g/mol. Its IUPAC name is 3-ethyl-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-ethyl-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1344678
Molecular FormulaC13H13NO2S2
Molecular Weight279.39 g/mol
Exact Mass279.04
IUPAC Name3-ethyl-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=Cc2cc(C)ccc2O)SC1=S
InChIInChI=1S/C13H13NO2S2/c1-3-14-12(16)11(18-13(14)17)7-9-6-8(2)4-5-10(9)15/h4-7,15H,3H2,1-2H3
InChIKeyUFVWCBFLYILRRP-UHFFFAOYSA-N
XLogP2.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 52.92
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

(5E)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252220
3-ethyl-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2889628
(5E)-3-ethyl-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252231
(5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-3-(2-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 159685828
2-[(5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 122580029
2-[5-[(2,4-dimethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2854012
(5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126038833
3-[(5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)propanamide
CID 16629620
4-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)butanamide
CID 16630155
(5Z)-5-[[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6535750
(5Z)-3-ethyl-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2064074
(5Z)-5-[[2-hydroxy-5-[[4-hydroxy-3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methyl]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 132520886

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-ethyl-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1344678) is 3-ethyl-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-ethyl-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-ethyl-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)C(=Cc2cc(C)ccc2O)SC1=S.
What is the InChIKey of 3-ethyl-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is UFVWCBFLYILRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S2/c1-3-14-12(16)11(18-13(14)17)7-9-6-8(2)4-5-10(9)15/h4-7,15H,3H2,1-2H3.
What are the key properties of 3-ethyl-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-ethyl-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 279.39 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1344678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).