(5E)-3-(3-hydroxyphenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H13NO2S2 — CID 2046336

IUPAC(5E)-3-(3-hydroxyphenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\C=C\c2ccccc2)SC(=S)N1c1cccc(O)c1
InChIInChI=1S/C18H13NO2S2/c20-15-10-5-9-14(12-15)19-17(21)16(23-18(19)22)11-4-8-13-6-2-1-3-7-13/h1-12,20H/b8-4+,16-11+
InChIKeyKNVAMNQSXKKLER-MBXCTOFRSA-N
MW339.44 g/mol
LogP4.35
Rot. Bonds3

About (5E)-3-(3-hydroxyphenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(3-hydroxyphenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2046336) has the molecular formula C18H13NO2S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is (5E)-3-(3-hydroxyphenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(3-hydroxyphenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2046336
Molecular FormulaC18H13NO2S2
Molecular Weight339.44 g/mol
Exact Mass339.04
IUPAC Name(5E)-3-(3-hydroxyphenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\C=C\c2ccccc2)SC(=S)N1c1cccc(O)c1
InChIInChI=1S/C18H13NO2S2/c20-15-10-5-9-14(12-15)19-17(21)16(23-18(19)22)11-4-8-13-6-2-1-3-7-13/h1-12,20H/b8-4+,16-11+
InChIKeyKNVAMNQSXKKLER-MBXCTOFRSA-N
XLogP4.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.35
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

2-hydroxy-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 6531959
5-cinnamylidene-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1498452
2-methyl-5-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 6206745
(5E)-5-[(E)-3-(3-bromophenyl)prop-2-enylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870484
5-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzene-1,3-dicarboxylic acid
CID 4760584
(5Z)-3-(2,5-dihydroxy-1-phenylpyrrol-3-yl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 91898020
(5E)-3-(4-fluorophenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1202270
4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 2046278
(5Z)-3-(3-chloro-4-methoxyphenyl)-5-[(Z)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126335426
5-cinnamylidene-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1329065
3-(3-bromophenyl)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2849501
5-cinnamylidene-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2924095

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3-hydroxyphenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(3-hydroxyphenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2046336) is (5E)-3-(3-hydroxyphenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(3-hydroxyphenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(3-hydroxyphenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\C=C\c2ccccc2)SC(=S)N1c1cccc(O)c1.
What is the InChIKey of (5E)-3-(3-hydroxyphenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KNVAMNQSXKKLER-MBXCTOFRSA-N. The full InChI is InChI=1S/C18H13NO2S2/c20-15-10-5-9-14(12-15)19-17(21)16(23-18(19)22)11-4-8-13-6-2-1-3-7-13/h1-12,20H/b8-4+,16-11+.
What are the key properties of (5E)-3-(3-hydroxyphenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(3-hydroxyphenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 339.44 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3-hydroxyphenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2046336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).