3-(2-cyclohexylethyl)-5-[(5-ethoxy-4-methoxy-2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H29NO3S2 — CID 2929287

IUPAC3-(2-cyclohexylethyl)-5-[(5-ethoxy-4-methoxy-2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(C=C2SC(=S)N(CCC3CCCCC3)C2=O)c(C)cc1OC
InChIInChI=1S/C22H29NO3S2/c1-4-26-19-13-17(15(2)12-18(19)25-3)14-20-21(24)23(22(27)28-20)11-10-16-8-6-5-7-9-16/h12-14,16H,4-11H2,1-3H3
InChIKeySHYFCNGXEXFFJV-UHFFFAOYSA-N
MW419.61 g/mol
LogP5.57
Rot. Bonds7

About 3-(2-cyclohexylethyl)-5-[(5-ethoxy-4-methoxy-2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(2-cyclohexylethyl)-5-[(5-ethoxy-4-methoxy-2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2929287) has the molecular formula C22H29NO3S2 and a molecular weight of 419.61 g/mol. Its IUPAC name is 3-(2-cyclohexylethyl)-5-[(5-ethoxy-4-methoxy-2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(2-cyclohexylethyl)-5-[(5-ethoxy-4-methoxy-2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2929287
Molecular FormulaC22H29NO3S2
Molecular Weight419.61 g/mol
Exact Mass419.16
IUPAC Name3-(2-cyclohexylethyl)-5-[(5-ethoxy-4-methoxy-2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(C=C2SC(=S)N(CCC3CCCCC3)C2=O)c(C)cc1OC
InChIInChI=1S/C22H29NO3S2/c1-4-26-19-13-17(15(2)12-18(19)25-3)14-20-21(24)23(22(27)28-20)11-10-16-8-6-5-7-9-16/h12-14,16H,4-11H2,1-3H3
InChIKeySHYFCNGXEXFFJV-UHFFFAOYSA-N
XLogP5.57
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-cyclopentylethyl)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2176959
(5Z)-3-(2-cyclopentylethyl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6281369
(5Z)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126090364
(5Z)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2188385
(5Z)-3-(2-cyclopentylethyl)-5-[[1-[3-(2-methoxyphenoxy)propyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126140460
(5Z)-5-[(5-ethoxy-4-methoxy-2-methylphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126042097
3-[(5E)-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 2190472
(5E)-3-(2-cyclohexylethyl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1302241
5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1206926
(5E)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2173857
(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126084921
(5E)-3-butyl-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2260005

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexylethyl)-5-[(5-ethoxy-4-methoxy-2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(2-cyclohexylethyl)-5-[(5-ethoxy-4-methoxy-2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2929287) is 3-(2-cyclohexylethyl)-5-[(5-ethoxy-4-methoxy-2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(2-cyclohexylethyl)-5-[(5-ethoxy-4-methoxy-2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(2-cyclohexylethyl)-5-[(5-ethoxy-4-methoxy-2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(C=C2SC(=S)N(CCC3CCCCC3)C2=O)c(C)cc1OC.
What is the InChIKey of 3-(2-cyclohexylethyl)-5-[(5-ethoxy-4-methoxy-2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SHYFCNGXEXFFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3S2/c1-4-26-19-13-17(15(2)12-18(19)25-3)14-20-21(24)23(22(27)28-20)11-10-16-8-6-5-7-9-16/h12-14,16H,4-11H2,1-3H3.
What are the key properties of 3-(2-cyclohexylethyl)-5-[(5-ethoxy-4-methoxy-2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(2-cyclohexylethyl)-5-[(5-ethoxy-4-methoxy-2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 419.61 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexylethyl)-5-[(5-ethoxy-4-methoxy-2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2929287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).