(5Z)-5-(methoxymethylidene)-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C13H13NO2S2 — CID 2731116

IUPAC(5Z)-5-(methoxymethylidene)-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCO/C=C1\SC(=S)N(CCc2ccccc2)C1=O
InChIInChI=1S/C13H13NO2S2/c1-16-9-11-12(15)14(13(17)18-11)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3/b11-9-
InChIKeyRWFGJKYSSBGCSI-LUAWRHEFSA-N
MW279.39 g/mol
LogP2.58
Rot. Bonds4

About (5Z)-5-(methoxymethylidene)-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-(methoxymethylidene)-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2731116) has the molecular formula C13H13NO2S2 and a molecular weight of 279.39 g/mol. Its IUPAC name is (5Z)-5-(methoxymethylidene)-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(methoxymethylidene)-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2731116
Molecular FormulaC13H13NO2S2
Molecular Weight279.39 g/mol
Exact Mass279.04
IUPAC Name(5Z)-5-(methoxymethylidene)-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCO/C=C1\SC(=S)N(CCc2ccccc2)C1=O
InChIInChI=1S/C13H13NO2S2/c1-16-9-11-12(15)14(13(17)18-11)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3/b11-9-
InChIKeyRWFGJKYSSBGCSI-LUAWRHEFSA-N
XLogP2.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', '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)-5-[(2,5-dimethoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 34552190
(5Z)-3-(2-phenylethyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44821302
(5Z)-5-[(3-methylthiophen-2-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1372568
(5Z)-3-(2-phenylethyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131921
3-(2-phenylethyl)-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910408
5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910725
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-[2-(4-methoxyphenyl)ethyl]-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515213
(5E)-5-benzylidene-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2141477
(5E)-3-(2-phenylethyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2021423

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(methoxymethylidene)-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(methoxymethylidene)-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2731116) is (5Z)-5-(methoxymethylidene)-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(methoxymethylidene)-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(methoxymethylidene)-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CO/C=C1\SC(=S)N(CCc2ccccc2)C1=O.
What is the InChIKey of (5Z)-5-(methoxymethylidene)-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is RWFGJKYSSBGCSI-LUAWRHEFSA-N. The full InChI is InChI=1S/C13H13NO2S2/c1-16-9-11-12(15)14(13(17)18-11)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3/b11-9-.
What are the key properties of (5Z)-5-(methoxymethylidene)-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-(methoxymethylidene)-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 279.39 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(methoxymethylidene)-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2731116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).