(5Z)-3-(4-butylphenyl)-5-[1-(4-fluorophenyl)ethylidene]-1,3-thiazolidine-2,4-dione

C21H20FNO2S — CID 18837170

IUPAC(5Z)-3-(4-butylphenyl)-5-[1-(4-fluorophenyl)ethylidene]-1,3-thiazolidine-2,4-dione
SMILESCCCCc1ccc(N2C(=O)S/C(=C(/C)c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C21H20FNO2S/c1-3-4-5-15-6-12-18(13-7-15)23-20(24)19(26-21(23)25)14(2)16-8-10-17(22)11-9-16/h6-13H,3-5H2,1-2H3/b19-14-
InChIKeyFHHGFYFONOVZOQ-RGEXLXHISA-N
MW369.46 g/mol
LogP5.80
Rot. Bonds5

About (5Z)-3-(4-butylphenyl)-5-[1-(4-fluorophenyl)ethylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-(4-butylphenyl)-5-[1-(4-fluorophenyl)ethylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 18837170) has the molecular formula C21H20FNO2S and a molecular weight of 369.46 g/mol. Its IUPAC name is (5Z)-3-(4-butylphenyl)-5-[1-(4-fluorophenyl)ethylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-(4-butylphenyl)-5-[1-(4-fluorophenyl)ethylidene]-1,3-thiazolidine-2,4-dione
PubChem CID18837170
Molecular FormulaC21H20FNO2S
Molecular Weight369.46 g/mol
Exact Mass369.12
IUPAC Name(5Z)-3-(4-butylphenyl)-5-[1-(4-fluorophenyl)ethylidene]-1,3-thiazolidine-2,4-dione
SMILESCCCCc1ccc(N2C(=O)S/C(=C(/C)c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C21H20FNO2S/c1-3-4-5-15-6-12-18(13-7-15)23-20(24)19(26-21(23)25)14(2)16-8-10-17(22)11-9-16/h6-13H,3-5H2,1-2H3/b19-14-
InChIKeyFHHGFYFONOVZOQ-RGEXLXHISA-N
XLogP5.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.46
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[1-(4-fluorophenyl)ethylidene]-1,3-thiazolidine-2,4-dione
CID 18840758
(5E)-5-[1-(4-fluorophenyl)ethylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1332128
(5Z)-3-(4-butylphenyl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18837134
1-(4-butylphenyl)-3,4-diiodopyrrole-2,5-dione
CID 100958944
(5Z)-3-(4-butylphenyl)-5-(pyridin-4-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 18837165
1-(4-butylphenyl)-3-(4-fluoroanilino)pyrrolidine-2,5-dione
CID 138958736
2-(4-butylphenyl)-4,5,6,7-tetrachloroisoindole-1,3-dione
CID 23991028
10-(4-butylphenyl)phenothiazine
CID 22381652
(5Z)-3-(4-butylphenyl)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18837104
(5Z)-3-(4-butylphenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18837092
3,6-bis(5-bromothiophen-2-yl)-1,4-bis(4-butylphenyl)pyrrolo[3,2-b]pyrrole-2,5-dione
CID 102197222
13-(4-butylphenyl)-6-(4-tert-butylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 59809407

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(4-butylphenyl)-5-[1-(4-fluorophenyl)ethylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-(4-butylphenyl)-5-[1-(4-fluorophenyl)ethylidene]-1,3-thiazolidine-2,4-dione (CID 18837170) is (5Z)-3-(4-butylphenyl)-5-[1-(4-fluorophenyl)ethylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-(4-butylphenyl)-5-[1-(4-fluorophenyl)ethylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-(4-butylphenyl)-5-[1-(4-fluorophenyl)ethylidene]-1,3-thiazolidine-2,4-dione is CCCCc1ccc(N2C(=O)S/C(=C(/C)c3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of (5Z)-3-(4-butylphenyl)-5-[1-(4-fluorophenyl)ethylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is FHHGFYFONOVZOQ-RGEXLXHISA-N. The full InChI is InChI=1S/C21H20FNO2S/c1-3-4-5-15-6-12-18(13-7-15)23-20(24)19(26-21(23)25)14(2)16-8-10-17(22)11-9-16/h6-13H,3-5H2,1-2H3/b19-14-.
What are the key properties of (5Z)-3-(4-butylphenyl)-5-[1-(4-fluorophenyl)ethylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-(4-butylphenyl)-5-[1-(4-fluorophenyl)ethylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 369.46 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(4-butylphenyl)-5-[1-(4-fluorophenyl)ethylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18837170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).