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

C19H17NO3S2 — CID 1205981

IUPAC(5E)-3-benzyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1O
InChIInChI=1S/C19H17NO3S2/c1-2-23-16-10-14(8-9-15(16)21)11-17-18(22)20(19(24)25-17)12-13-6-4-3-5-7-13/h3-11,21H,2,12H2,1H3/b17-11+
InChIKeyGIUYRGSYCKSGMO-GZTJUZNOSA-N
MW371.48 g/mol
LogP4.19
Rot. Bonds5

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

(5E)-3-benzyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1205981) has the molecular formula C19H17NO3S2 and a molecular weight of 371.48 g/mol. Its IUPAC name is (5E)-3-benzyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-benzyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1205981
Molecular FormulaC19H17NO3S2
Molecular Weight371.48 g/mol
Exact Mass371.06
IUPAC Name(5E)-3-benzyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1O
InChIInChI=1S/C19H17NO3S2/c1-2-23-16-10-14(8-9-15(16)21)11-17-18(22)20(19(24)25-17)12-13-6-4-3-5-7-13/h3-11,21H,2,12H2,1H3/b17-11+
InChIKeyGIUYRGSYCKSGMO-GZTJUZNOSA-N
XLogP4.19
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.19
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

3-Benzyl-5-(4-hydroxy-3-methoxy-benzylidene)-2-thioxo-thiazolidin-4-one
CID 1640536
2-Ethoxy-4-(1-pyrrolidinylcarbothioyl)phenol
CID 888687
(5E)-3-benzyl-5-[(2-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1214172
3-Benzyl-2-(4-hydroxy-3-methoxy-phenyl)-thiazolidin-4-one
CID 4272564
2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 5942664
(5E)-3-benzyl-5-(3-chloro-4-hydroxy-5-methoxybenzylidene)-2-thioxo-1,3-thiazolidin-4-one
CID 1341927
2-(5-{[3-Methoxy-4-(phenylmethoxy)phenyl]methylene}-4-oxo-2-thioxo-1,3-thiazol idin-3-yl)acetic acid
CID 1201317
(2Z,5Z)-5-(3-ethoxy-4-hydroxybenzylidene)-3-ethyl-2-(ethylimino)thiazolidin-4-one
CID 2143065
6-{(5Z)-5-[4-(hexyloxy)-3-methoxybenzylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}hexanoic acid
CID 5710622
(5E)-3-benzyl-5-(4-hydroxy-3,5-dimethoxybenzylidene)-2-thioxo-1,3-thiazolidin-4-one
CID 1214175
{3-[(E)-(3-benzyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy}acetic acid
CID 1774756
(5Z)-5-(3-ethoxy-4-hydroxybenzylidene)-3-(morpholin-4-yl)-2-thioxo-1,3-thiazolidin-4-one
CID 1843394

Frequently Asked Questions

What is the IUPAC name of (5E)-3-benzyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-benzyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1205981) is (5E)-3-benzyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-benzyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-benzyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1O.
What is the InChIKey of (5E)-3-benzyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is GIUYRGSYCKSGMO-GZTJUZNOSA-N. The full InChI is InChI=1S/C19H17NO3S2/c1-2-23-16-10-14(8-9-15(16)21)11-17-18(22)20(19(24)25-17)12-13-6-4-3-5-7-13/h3-11,21H,2,12H2,1H3/b17-11+.
What are the key properties of (5E)-3-benzyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-benzyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 371.48 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-benzyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1205981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).