3-(2-phenylethyl)-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H21NO2S2 — CID 2910408

IUPAC3-(2-phenylethyl)-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc(OCc3ccccc3)cc2)SC(=S)N1CCc1ccccc1
InChIInChI=1S/C25H21NO2S2/c27-24-23(30-25(29)26(24)16-15-19-7-3-1-4-8-19)17-20-11-13-22(14-12-20)28-18-21-9-5-2-6-10-21/h1-14,17H,15-16,18H2
InChIKeyHFLKDOVPUNPTFF-UHFFFAOYSA-N
MW431.58 g/mol
LogP5.71
Rot. Bonds7

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

3-(2-phenylethyl)-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2910408) has the molecular formula C25H21NO2S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 3-(2-phenylethyl)-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(2-phenylethyl)-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2910408
Molecular FormulaC25H21NO2S2
Molecular Weight431.58 g/mol
Exact Mass431.10
IUPAC Name3-(2-phenylethyl)-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc(OCc3ccccc3)cc2)SC(=S)N1CCc1ccccc1
InChIInChI=1S/C25H21NO2S2/c27-24-23(30-25(29)26(24)16-15-19-7-3-1-4-8-19)17-20-11-13-22(14-12-20)28-18-21-9-5-2-6-10-21/h1-14,17H,15-16,18H2
InChIKeyHFLKDOVPUNPTFF-UHFFFAOYSA-N
XLogP5.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 55.71
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

5-[(4-ethoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3795048
(5E)-3-(2-phenylethyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2021423
3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910615
3-(2-methoxyethyl)-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2909099
2-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 2261463
(5Z)-5-[(4-octoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6304550
3-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 19198514
4-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 74527906
4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 119054003
ethyl 6-[(5Z)-4-oxo-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19196065
(5Z)-3-(2-phenylethyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44821302
(5Z)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126215429

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethyl)-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(2-phenylethyl)-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2910408) is 3-(2-phenylethyl)-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(2-phenylethyl)-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(2-phenylethyl)-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2ccc(OCc3ccccc3)cc2)SC(=S)N1CCc1ccccc1.
What is the InChIKey of 3-(2-phenylethyl)-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is HFLKDOVPUNPTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO2S2/c27-24-23(30-25(29)26(24)16-15-19-7-3-1-4-8-19)17-20-11-13-22(14-12-20)28-18-21-9-5-2-6-10-21/h1-14,17H,15-16,18H2.
What are the key properties of 3-(2-phenylethyl)-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(2-phenylethyl)-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 431.58 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethyl)-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2910408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).