(5E)-5-[(4-ethoxy-3-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C13H13NO3S2 — CID 86578975

IUPAC(5E)-5-[(4-ethoxy-3-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1O
InChIInChI=1S/C13H13NO3S2/c1-3-17-10-5-4-8(6-9(10)15)7-11-12(16)14(2)13(18)19-11/h4-7,15H,3H2,1-2H3/b11-7+
InChIKeyJMDFONWTJWCKJP-YRNVUSSQSA-N
MW295.39 g/mol
LogP2.62
Rot. Bonds3

About (5E)-5-[(4-ethoxy-3-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(4-ethoxy-3-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 86578975) has the molecular formula C13H13NO3S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is (5E)-5-[(4-ethoxy-3-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-ethoxy-3-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID86578975
Molecular FormulaC13H13NO3S2
Molecular Weight295.39 g/mol
Exact Mass295.03
IUPAC Name(5E)-5-[(4-ethoxy-3-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1O
InChIInChI=1S/C13H13NO3S2/c1-3-17-10-5-4-8(6-9(10)15)7-11-12(16)14(2)13(18)19-11/h4-7,15H,3H2,1-2H3/b11-7+
InChIKeyJMDFONWTJWCKJP-YRNVUSSQSA-N
XLogP2.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5Z)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354435
(5Z)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126334406
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1337391
5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3902857
(5Z)-5-[[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2273733
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18773835
5-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4024334
5-[[4-[3-(3,5-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3997437
(5Z)-5-[[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2278168
ethyl 2-[2-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 50873312
(5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44806729
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2873723

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-ethoxy-3-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(4-ethoxy-3-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 86578975) is (5E)-5-[(4-ethoxy-3-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-ethoxy-3-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-ethoxy-3-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1O.
What is the InChIKey of (5E)-5-[(4-ethoxy-3-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JMDFONWTJWCKJP-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H13NO3S2/c1-3-17-10-5-4-8(6-9(10)15)7-11-12(16)14(2)13(18)19-11/h4-7,15H,3H2,1-2H3/b11-7+.
What are the key properties of (5E)-5-[(4-ethoxy-3-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(4-ethoxy-3-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 295.39 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-ethoxy-3-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 86578975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).