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

C19H17NO4S2 — CID 2871396

IUPAC3-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(C=C2SC(=S)N(Cc3ccccc3)C2=O)cc(OC)c1O
InChIInChI=1S/C19H17NO4S2/c1-23-14-8-13(9-15(24-2)17(14)21)10-16-18(22)20(19(25)26-16)11-12-6-4-3-5-7-12/h3-10,21H,11H2,1-2H3
InChIKeyOUYFSZNFCWTUFO-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.81
Rot. Bonds5

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

3-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2871396) has the molecular formula C19H17NO4S2 and a molecular weight of 387.48 g/mol. Its IUPAC name is 3-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2871396
Molecular FormulaC19H17NO4S2
Molecular Weight387.48 g/mol
Exact Mass387.06
IUPAC Name3-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(C=C2SC(=S)N(Cc3ccccc3)C2=O)cc(OC)c1O
InChIInChI=1S/C19H17NO4S2/c1-23-14-8-13(9-15(24-2)17(14)21)10-16-18(22)20(19(25)26-16)11-12-6-4-3-5-7-12/h3-10,21H,11H2,1-2H3
InChIKeyOUYFSZNFCWTUFO-UHFFFAOYSA-N
XLogP3.81
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze 3-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-3-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1214175
(5E)-3-benzyl-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1357292
(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126058414
3-benzyl-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 73385379
5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910725
5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1316330
(5Z)-3-benzyl-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1301704
3-benzyl-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5160468
(5Z)-3-benzyl-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6287572
4-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxy-6-nitrophenolate
CID 2285965
[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] benzenesulfonate
CID 2271381
(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27046874

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2871396) is 3-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(C=C2SC(=S)N(Cc3ccccc3)C2=O)cc(OC)c1O.
What is the InChIKey of 3-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is OUYFSZNFCWTUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S2/c1-23-14-8-13(9-15(24-2)17(14)21)10-16-18(22)20(19(25)26-16)11-12-6-4-3-5-7-12/h3-10,21H,11H2,1-2H3.
What are the key properties of 3-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 387.48 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2871396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).