(5E)-5-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione

C25H18BrClFNO4S — CID 126219676

IUPAC(5E)-5-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)c(Br)cc1OCc1ccc(F)cc1
InChIInChI=1S/C25H18BrClFNO4S/c1-2-32-21-10-16(20(26)13-22(21)33-14-15-6-8-18(28)9-7-15)11-23-24(30)29(25(31)34-23)19-5-3-4-17(27)12-19/h3-13H,2,14H2,1H3/b23-11+
InChIKeyVVMXEJQOSUFWQC-FOKLQQMPSA-N
MW562.84 g/mol
LogP7.46
Rot. Bonds7

About (5E)-5-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126219676) has the molecular formula C25H18BrClFNO4S and a molecular weight of 562.84 g/mol. Its IUPAC name is (5E)-5-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
PubChem CID126219676
Molecular FormulaC25H18BrClFNO4S
Molecular Weight562.84 g/mol
Exact Mass560.98
IUPAC Name(5E)-5-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)c(Br)cc1OCc1ccc(F)cc1
InChIInChI=1S/C25H18BrClFNO4S/c1-2-32-21-10-16(20(26)13-22(21)33-14-15-6-8-18(28)9-7-15)11-23-24(30)29(25(31)34-23)19-5-3-4-17(27)12-19/h3-13H,2,14H2,1H3/b23-11+
InChIKeyVVMXEJQOSUFWQC-FOKLQQMPSA-N
XLogP7.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.84
LogP ≤ 57.46
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

(5E)-5-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126208426
(5E)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126214742
(5E)-5-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 50870836
(5E)-5-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126194858
(5E)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126220617
(5E)-5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126217197
(5Z)-5-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126067785
(5E)-3-(3-chlorophenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126219605
3-(3-chlorophenyl)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 5001585
(5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126196738
2-[5-bromo-4-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 1231686
(5E)-5-[[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126217573

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione (CID 126219676) is (5E)-5-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)c(Br)cc1OCc1ccc(F)cc1.
What is the InChIKey of (5E)-5-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is VVMXEJQOSUFWQC-FOKLQQMPSA-N. The full InChI is InChI=1S/C25H18BrClFNO4S/c1-2-32-21-10-16(20(26)13-22(21)33-14-15-6-8-18(28)9-7-15)11-23-24(30)29(25(31)34-23)19-5-3-4-17(27)12-19/h3-13H,2,14H2,1H3/b23-11+.
What are the key properties of (5E)-5-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 562.84 g/mol, XLogP of 7.46, 7 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-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126219676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).