(5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one

C22H29NO3S2 — CID 126351027

IUPAC(5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCOc1ccc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)cc1OCC
InChIInChI=1S/C22H29NO3S2/c1-3-5-13-26-18-12-11-16(14-19(18)25-4-2)15-20-21(24)23(22(27)28-20)17-9-7-6-8-10-17/h11-12,14-15,17H,3-10,13H2,1-2H3/b20-15+
InChIKeyKBZKQWIHTJGBQT-HMMYKYKNSA-N
MW419.61 g/mol
LogP5.80
Rot. Bonds8

About (5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126351027) has the molecular formula C22H29NO3S2 and a molecular weight of 419.61 g/mol. Its IUPAC name is (5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126351027
Molecular FormulaC22H29NO3S2
Molecular Weight419.61 g/mol
Exact Mass419.16
IUPAC Name(5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCOc1ccc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)cc1OCC
InChIInChI=1S/C22H29NO3S2/c1-3-5-13-26-18-12-11-16(14-19(18)25-4-2)15-20-21(24)23(22(27)28-20)17-9-7-6-8-10-17/h11-12,14-15,17H,3-10,13H2,1-2H3/b20-15+
InChIKeyKBZKQWIHTJGBQT-HMMYKYKNSA-N
XLogP5.80
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-cyclopropyl-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44821249
5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(1,1-dioxothiolan-3-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2926467
ethyl 2-[4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 50873096
(5Z)-3-cyclohexyl-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126353673
(5E)-3-cyclohexyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1202314
(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6582237
3-cyclohexyl-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2909011
(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354271
(5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126335065
methyl 2-[2-bromo-4-[(E)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]acetate
CID 126344671
(5E)-3-cyclohexyl-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50872023
(5E)-3-(1,1-dioxothiolan-3-yl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 11947601

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126351027) is (5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCOc1ccc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)cc1OCC.
What is the InChIKey of (5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KBZKQWIHTJGBQT-HMMYKYKNSA-N. The full InChI is InChI=1S/C22H29NO3S2/c1-3-5-13-26-18-12-11-16(14-19(18)25-4-2)15-20-21(24)23(22(27)28-20)17-9-7-6-8-10-17/h11-12,14-15,17H,3-10,13H2,1-2H3/b20-15+.
What are the key properties of (5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 419.61 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126351027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).