(5E)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

C20H17BrFNO4S — CID 1231238

IUPAC(5E)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)c(Br)cc1OC
InChIInChI=1S/C20H17BrFNO4S/c1-3-27-17-8-13(15(21)10-16(17)26-2)9-18-19(24)23(20(25)28-18)11-12-4-6-14(22)7-5-12/h4-10H,3,11H2,1-2H3/b18-9+
InChIKeyWHUDUHUCHLCRAA-GIJQJNRQSA-N
MW466.33 g/mol
LogP5.23
Rot. Bonds6

About (5E)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 1231238) has the molecular formula C20H17BrFNO4S and a molecular weight of 466.33 g/mol. Its IUPAC name is (5E)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID1231238
Molecular FormulaC20H17BrFNO4S
Molecular Weight466.33 g/mol
Exact Mass465.00
IUPAC Name(5E)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)c(Br)cc1OC
InChIInChI=1S/C20H17BrFNO4S/c1-3-27-17-8-13(15(21)10-16(17)26-2)9-18-19(24)23(20(25)28-18)11-12-4-6-14(22)7-5-12/h4-10H,3,11H2,1-2H3/b18-9+
InChIKeyWHUDUHUCHLCRAA-GIJQJNRQSA-N
XLogP5.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.33
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1231433
(5Z)-3-[(4-fluorophenyl)methyl]-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1808455
3-[(2-bromo-5-methoxyphenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methyl-2-oxo-1,3-thiazole-5-carboxamide
CID 49795399
(5Z)-5-[[2-bromo-4-hydroxy-5-[[1-(2-methylpropanoyl)piperidin-4-yl]methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 140896940
(5Z)-5-[[2-bromo-5-(cyclohexylmethoxy)-4-hydroxyphenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 140896976
(5Z)-5-[[2-bromo-4-hydroxy-5-[(2-oxo-1-propan-2-yl-4-pyridinyl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 140897046
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1231247
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1231304
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1231437
3-Benzyl-5-(4-(benzyloxy)-3-methoxybenzylidene)thiazolidine-2,4-dione
CID 1346574
(5Z)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 6519209
(5Z)-3-benzyl-5-[(3-cyclopentyloxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 44453658

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 1231238) is (5E)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)c(Br)cc1OC.
What is the InChIKey of (5E)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is WHUDUHUCHLCRAA-GIJQJNRQSA-N. The full InChI is InChI=1S/C20H17BrFNO4S/c1-3-27-17-8-13(15(21)10-16(17)26-2)9-18-19(24)23(20(25)28-18)11-12-4-6-14(22)7-5-12/h4-10H,3,11H2,1-2H3/b18-9+.
What are the key properties of (5E)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
(5E)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 466.33 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1231238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).