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

C24H19NO2S2 — CID 2926186

IUPAC3-[(4-methylphenyl)methyl]-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(CN2C(=O)C(=Cc3cccc(Oc4ccccc4)c3)SC2=S)cc1
InChIInChI=1S/C24H19NO2S2/c1-17-10-12-18(13-11-17)16-25-23(26)22(29-24(25)28)15-19-6-5-9-21(14-19)27-20-7-3-2-4-8-20/h2-15H,16H2,1H3
InChIKeyZQPJQDLZWFPXIJ-UHFFFAOYSA-N
MW417.56 g/mol
LogP6.19
Rot. Bonds5

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

3-[(4-methylphenyl)methyl]-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2926186) has the molecular formula C24H19NO2S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methyl]-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[(4-methylphenyl)methyl]-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2926186
Molecular FormulaC24H19NO2S2
Molecular Weight417.56 g/mol
Exact Mass417.09
IUPAC Name3-[(4-methylphenyl)methyl]-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(CN2C(=O)C(=Cc3cccc(Oc4ccccc4)c3)SC2=S)cc1
InChIInChI=1S/C24H19NO2S2/c1-17-10-12-18(13-11-17)16-25-23(26)22(29-24(25)28)15-19-6-5-9-21(14-19)27-20-7-3-2-4-8-20/h2-15H,16H2,1H3
InChIKeyZQPJQDLZWFPXIJ-UHFFFAOYSA-N
XLogP6.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.56
LogP ≤ 56.19
H-Bond Donors ≤ 50
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)-3-benzyl-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2271216
3-pentyl-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3828805
(5Z)-3-(2-methylpropyl)-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145785
[3-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate
CID 2581643
3-[(4-methylphenyl)methyl]-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2926271
(5E)-3-[(4-methylphenyl)methyl]-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124664987
(5Z)-3-methyl-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6988232
(5Z)-3-ethyl-5-[[3-(4-methoxyphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 173295217
2-[[2-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid
CID 16629345
5-[(4-methoxy-3-methylphenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 74518069
(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27046874
(5Z)-5-[(4-chlorophenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27046883

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methyl]-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[(4-methylphenyl)methyl]-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2926186) is 3-[(4-methylphenyl)methyl]-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[(4-methylphenyl)methyl]-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[(4-methylphenyl)methyl]-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(CN2C(=O)C(=Cc3cccc(Oc4ccccc4)c3)SC2=S)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methyl]-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ZQPJQDLZWFPXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO2S2/c1-17-10-12-18(13-11-17)16-25-23(26)22(29-24(25)28)15-19-6-5-9-21(14-19)27-20-7-3-2-4-8-20/h2-15H,16H2,1H3.
What are the key properties of 3-[(4-methylphenyl)methyl]-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[(4-methylphenyl)methyl]-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 417.56 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methyl]-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2926186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).