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

C17H9BrF3NO4S — CID 88901469

IUPAC(5Z)-5-[[4-[2-bromo-4-(trifluoromethyl)phenoxy]-3-hydroxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(Oc3ccc(C(F)(F)F)cc3Br)c(O)c2)S1
InChIInChI=1S/C17H9BrF3NO4S/c18-10-7-9(17(19,20)21)2-4-12(10)26-13-3-1-8(5-11(13)23)6-14-15(24)22-16(25)27-14/h1-7,23H,(H,22,24,25)/b14-6-
InChIKeyOAJMHNQLVUUJBC-NSIKDUERSA-N
MW460.23 g/mol
LogP5.29
Rot. Bonds3

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

(5Z)-5-[[4-[2-bromo-4-(trifluoromethyl)phenoxy]-3-hydroxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 88901469) has the molecular formula C17H9BrF3NO4S and a molecular weight of 460.23 g/mol. Its IUPAC name is (5Z)-5-[[4-[2-bromo-4-(trifluoromethyl)phenoxy]-3-hydroxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-[2-bromo-4-(trifluoromethyl)phenoxy]-3-hydroxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID88901469
Molecular FormulaC17H9BrF3NO4S
Molecular Weight460.23 g/mol
Exact Mass458.94
IUPAC Name(5Z)-5-[[4-[2-bromo-4-(trifluoromethyl)phenoxy]-3-hydroxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(Oc3ccc(C(F)(F)F)cc3Br)c(O)c2)S1
InChIInChI=1S/C17H9BrF3NO4S/c18-10-7-9(17(19,20)21)2-4-12(10)26-13-3-1-8(5-11(13)23)6-14-15(24)22-16(25)27-14/h1-7,23H,(H,22,24,25)/b14-6-
InChIKeyOAJMHNQLVUUJBC-NSIKDUERSA-N
XLogP5.29
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.23
LogP ≤ 55.29
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[2-bromo-4-(trifluoromethyl)phenoxy]-3-hydroxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-[2-bromo-4-(trifluoromethyl)phenoxy]-3-hydroxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 88901469) is (5Z)-5-[[4-[2-bromo-4-(trifluoromethyl)phenoxy]-3-hydroxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-[2-bromo-4-(trifluoromethyl)phenoxy]-3-hydroxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-[2-bromo-4-(trifluoromethyl)phenoxy]-3-hydroxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccc(Oc3ccc(C(F)(F)F)cc3Br)c(O)c2)S1.
What is the InChIKey of (5Z)-5-[[4-[2-bromo-4-(trifluoromethyl)phenoxy]-3-hydroxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is OAJMHNQLVUUJBC-NSIKDUERSA-N. The full InChI is InChI=1S/C17H9BrF3NO4S/c18-10-7-9(17(19,20)21)2-4-12(10)26-13-3-1-8(5-11(13)23)6-14-15(24)22-16(25)27-14/h1-7,23H,(H,22,24,25)/b14-6-.
What are the key properties of (5Z)-5-[[4-[2-bromo-4-(trifluoromethyl)phenoxy]-3-hydroxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-[2-bromo-4-(trifluoromethyl)phenoxy]-3-hydroxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 460.23 g/mol, XLogP of 5.29, 3 rotatable bonds, 2 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-hydroxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 88901469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).