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

C21H19NO2S2 — CID 2021423

IUPAC(5E)-3-(2-phenylethyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCOc1ccc(/C=C2/SC(=S)N(CCc3ccccc3)C2=O)cc1
InChIInChI=1S/C21H19NO2S2/c1-2-14-24-18-10-8-17(9-11-18)15-19-20(23)22(21(25)26-19)13-12-16-6-4-3-5-7-16/h2-11,15H,1,12-14H2/b19-15+
InChIKeySGSUXFZKZMDBLD-XDJHFCHBSA-N
MW381.52 g/mol
LogP4.70
Rot. Bonds7

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

(5E)-3-(2-phenylethyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2021423) has the molecular formula C21H19NO2S2 and a molecular weight of 381.52 g/mol. Its IUPAC name is (5E)-3-(2-phenylethyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(2-phenylethyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2021423
Molecular FormulaC21H19NO2S2
Molecular Weight381.52 g/mol
Exact Mass381.09
IUPAC Name(5E)-3-(2-phenylethyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCOc1ccc(/C=C2/SC(=S)N(CCc3ccccc3)C2=O)cc1
InChIInChI=1S/C21H19NO2S2/c1-2-14-24-18-10-8-17(9-11-18)15-19-20(23)22(21(25)26-19)13-12-16-6-4-3-5-7-16/h2-11,15H,1,12-14H2/b19-15+
InChIKeySGSUXFZKZMDBLD-XDJHFCHBSA-N
XLogP4.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(2-phenylethyl)-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910408
5-[(4-ethoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3795048
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
(5E)-3-benzyl-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2217499
(5Z)-3-(3-methoxypropyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131355
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
3-[(4-methylphenyl)methyl]-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 73372469
(5Z)-3-(2-phenylethyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44821302
(5Z)-3-(2-phenylethyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131921

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2-phenylethyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(2-phenylethyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2021423) is (5E)-3-(2-phenylethyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(2-phenylethyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(2-phenylethyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCOc1ccc(/C=C2/SC(=S)N(CCc3ccccc3)C2=O)cc1.
What is the InChIKey of (5E)-3-(2-phenylethyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SGSUXFZKZMDBLD-XDJHFCHBSA-N. The full InChI is InChI=1S/C21H19NO2S2/c1-2-14-24-18-10-8-17(9-11-18)15-19-20(23)22(21(25)26-19)13-12-16-6-4-3-5-7-16/h2-11,15H,1,12-14H2/b19-15+.
What are the key properties of (5E)-3-(2-phenylethyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(2-phenylethyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 381.52 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(2-phenylethyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2021423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).