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

C22H22FNO3S2 — CID 126335065

IUPAC(5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCOc1ccc(/C=C2/SC(=S)N(c3cccc(F)c3)C2=O)cc1OCC
InChIInChI=1S/C22H22FNO3S2/c1-3-5-11-27-18-10-9-15(12-19(18)26-4-2)13-20-21(25)24(22(28)29-20)17-8-6-7-16(23)14-17/h6-10,12-14H,3-5,11H2,1-2H3/b20-13+
InChIKeyAKGWLUQHXVFPOF-DEDYPNTBSA-N
MW431.55 g/mol
LogP5.81
Rot. Bonds8

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

(5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126335065) has the molecular formula C22H22FNO3S2 and a molecular weight of 431.55 g/mol. Its IUPAC name is (5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126335065
Molecular FormulaC22H22FNO3S2
Molecular Weight431.55 g/mol
Exact Mass431.10
IUPAC Name(5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCOc1ccc(/C=C2/SC(=S)N(c3cccc(F)c3)C2=O)cc1OCC
InChIInChI=1S/C22H22FNO3S2/c1-3-5-11-27-18-10-9-15(12-19(18)26-4-2)13-20-21(25)24(22(28)29-20)17-8-6-7-16(23)14-17/h6-10,12-14H,3-5,11H2,1-2H3/b20-13+
InChIKeyAKGWLUQHXVFPOF-DEDYPNTBSA-N
XLogP5.81
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.55
LogP ≤ 55.81
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

2-[2-ethoxy-4-[(E)-[3-(3-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126221722
3-[(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 2495536
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1420288
(5E)-5-[(3-ethoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345682
(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354271
(5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336018
(5E)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126334847
(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126355629
ethyl 3-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 19174554
(5E)-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50873110
5-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3874166
3-(3-fluorophenyl)-5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5188995

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126335065) is (5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCOc1ccc(/C=C2/SC(=S)N(c3cccc(F)c3)C2=O)cc1OCC.
What is the InChIKey of (5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is AKGWLUQHXVFPOF-DEDYPNTBSA-N. The full InChI is InChI=1S/C22H22FNO3S2/c1-3-5-11-27-18-10-9-15(12-19(18)26-4-2)13-20-21(25)24(22(28)29-20)17-8-6-7-16(23)14-17/h6-10,12-14H,3-5,11H2,1-2H3/b20-13+.
What are the key properties of (5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 431.55 g/mol, XLogP of 5.81, 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-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126335065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).