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

C24H19NO2S2 — CID 4524259

IUPAC3-benzyl-5-[(5-benzyl-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2cc(Cc3ccccc3)ccc2O)SC(=S)N1Cc1ccccc1
InChIInChI=1S/C24H19NO2S2/c26-21-12-11-19(13-17-7-3-1-4-8-17)14-20(21)15-22-23(27)25(24(28)29-22)16-18-9-5-2-6-10-18/h1-12,14-15,26H,13,16H2
InChIKeyMFWVQFFHEKEQSO-UHFFFAOYSA-N
MW417.56 g/mol
LogP5.38
Rot. Bonds5

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

3-benzyl-5-[(5-benzyl-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4524259) has the molecular formula C24H19NO2S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 3-benzyl-5-[(5-benzyl-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-benzyl-5-[(5-benzyl-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4524259
Molecular FormulaC24H19NO2S2
Molecular Weight417.56 g/mol
Exact Mass417.09
IUPAC Name3-benzyl-5-[(5-benzyl-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2cc(Cc3ccccc3)ccc2O)SC(=S)N1Cc1ccccc1
InChIInChI=1S/C24H19NO2S2/c26-21-12-11-19(13-17-7-3-1-4-8-17)14-20(21)15-22-23(27)25(24(28)29-22)16-18-9-5-2-6-10-18/h1-12,14-15,26H,13,16H2
InChIKeyMFWVQFFHEKEQSO-UHFFFAOYSA-N
XLogP5.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.56
LogP ≤ 55.38
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

(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
5-[[5-(1-adamantyl)-2-hydroxyphenyl]methylidene]-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 73462865
5-[(5-chloro-2-hydroxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1332393
(5E)-3-benzyl-5-[[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135635225
5-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2901677
(5Z)-3-benzyl-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2296920
(5Z)-3-benzyl-5-[(5-bromo-2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2289790
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
5-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1342372
(5E)-3-benzyl-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2271216
(5Z)-3-benzyl-5-[2-(5-bromo-2-hydroxyphenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 14940428

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[(5-benzyl-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-benzyl-5-[(5-benzyl-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4524259) is 3-benzyl-5-[(5-benzyl-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-benzyl-5-[(5-benzyl-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-benzyl-5-[(5-benzyl-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2cc(Cc3ccccc3)ccc2O)SC(=S)N1Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-[(5-benzyl-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is MFWVQFFHEKEQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO2S2/c26-21-12-11-19(13-17-7-3-1-4-8-17)14-20(21)15-22-23(27)25(24(28)29-22)16-18-9-5-2-6-10-18/h1-12,14-15,26H,13,16H2.
What are the key properties of 3-benzyl-5-[(5-benzyl-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-benzyl-5-[(5-benzyl-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 417.56 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[(5-benzyl-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4524259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).