(5Z)-5-[[4-[2-bromo-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

C18H11BrF3NO4S — CID 25009031

IUPAC(5Z)-5-[[4-[2-bromo-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C18H11BrF3NO4S/c1-26-14-6-9(7-15-16(24)23-17(25)28-15)2-4-13(14)27-12-5-3-10(8-11(12)19)18(20,21)22/h2-8H,1H3,(H,23,24,25)/b15-7-
InChIKeyPMEAQKGKOGFUOS-CHHVJCJISA-N
MW474.25 g/mol
LogP5.59
Rot. Bonds4

About (5Z)-5-[[4-[2-bromo-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-[2-bromo-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 25009031) has the molecular formula C18H11BrF3NO4S and a molecular weight of 474.25 g/mol. Its IUPAC name is (5Z)-5-[[4-[2-bromo-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-[2-bromo-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID25009031
Molecular FormulaC18H11BrF3NO4S
Molecular Weight474.25 g/mol
Exact Mass472.95
IUPAC Name(5Z)-5-[[4-[2-bromo-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C18H11BrF3NO4S/c1-26-14-6-9(7-15-16(24)23-17(25)28-15)2-4-13(14)27-12-5-3-10(8-11(12)19)18(20,21)22/h2-8H,1H3,(H,23,24,25)/b15-7-
InChIKeyPMEAQKGKOGFUOS-CHHVJCJISA-N
XLogP5.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.25
LogP ≤ 55.59
H-Bond Donors ≤ 51
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

5-{3-[3-(2-Methoxyphenoxy)propoxy]benzylidene}-1,3-thiazolidine-2,4-dione
CID 2226770
4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-methoxyphenoxy]-2-trifluoromethylbenzonitrile
CID 11668937
4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-methoxyphenoxy]-3-bromobenzonitrile
CID 25009030
(Z)-5-(3-Bromo-4-(2-cyclohexylethoxy)benzylidene)thiazolidine-2,4-dione
CID 46836537
5-(4-Benzyloxy-3-methoxy-benzylidene)-thiazolidine-2,4-dione
CID 1922265
4-[4-(2,4-Dioxothiazolidin-5-ylidenemethyl)-2-methoxyphenoxy]-3-bromobenzoic Acid Methyl Ester
CID 51051123
5-[4-(2,4-Bis-trifluoromethylphenoxy)-3-methoxybenzylidene]-thiazolidine-2,4-dione
CID 51051124
5-[4-(2-Trifluoromethylphenoxy)-3-methoxybenzylidene]-thiazolidine-2,4-dione
CID 51051125
(5Z)-5-[[3-bromo-4-(2-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118729656
5-(3-Bromo-5-ethoxy-4-hydroxybenzylidene)-1,3-thiazolidine-2,4-dione
CID 1731078
(5Z)-5-[4-(benzyloxy)-3-methoxybenzylidene]-1,3-thiazolidine-2,4-dione
CID 1922266
5-{3-Methoxy-4-[3-(2-methoxyphenoxy)propoxy]benzylidene}-1,3-thiazolidine-2,4-dione
CID 2230478

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[2-bromo-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-[2-bromo-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 25009031) is (5Z)-5-[[4-[2-bromo-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-[2-bromo-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-[2-bromo-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of (5Z)-5-[[4-[2-bromo-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is PMEAQKGKOGFUOS-CHHVJCJISA-N. The full InChI is InChI=1S/C18H11BrF3NO4S/c1-26-14-6-9(7-15-16(24)23-17(25)28-15)2-4-13(14)27-12-5-3-10(8-11(12)19)18(20,21)22/h2-8H,1H3,(H,23,24,25)/b15-7-.
What are the key properties of (5Z)-5-[[4-[2-bromo-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-[2-bromo-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 474.25 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[2-bromo-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 25009031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).