(5E)-5-[[7-[4-chloro-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

C18H8ClF3N2O3S — CID 118089541

IUPAC(5E)-5-[[7-[4-chloro-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2cc3cncc(-c4ccc(Cl)c(C(F)(F)F)c4)c3o2)S1
InChIInChI=1S/C18H8ClF3N2O3S/c19-13-2-1-8(4-12(13)18(20,21)22)11-7-23-6-9-3-10(27-15(9)11)5-14-16(25)24-17(26)28-14/h1-7H,(H,24,25,26)/b14-5+
InChIKeyYAGINFYCKRSIDH-LHHJGKSTSA-N
MW424.79 g/mol
LogP5.49
Rot. Bonds2

About (5E)-5-[[7-[4-chloro-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[7-[4-chloro-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 118089541) has the molecular formula C18H8ClF3N2O3S and a molecular weight of 424.79 g/mol. Its IUPAC name is (5E)-5-[[7-[4-chloro-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[7-[4-chloro-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID118089541
Molecular FormulaC18H8ClF3N2O3S
Molecular Weight424.79 g/mol
Exact Mass423.99
IUPAC Name(5E)-5-[[7-[4-chloro-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2cc3cncc(-c4ccc(Cl)c(C(F)(F)F)c4)c3o2)S1
InChIInChI=1S/C18H8ClF3N2O3S/c19-13-2-1-8(4-12(13)18(20,21)22)11-7-23-6-9-3-10(27-15(9)11)5-14-16(25)24-17(26)28-14/h1-7H,(H,24,25,26)/b14-5+
InChIKeyYAGINFYCKRSIDH-LHHJGKSTSA-N
XLogP5.49
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.79
LogP ≤ 55.49
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

US10626112, Example 266
CID 122687346
4-Chloro-2-[3-(trifluoromethyl)phenyl]furo[3,2-c]pyridine
CID 4433469
N-(2-cyanoethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]furo[3,2-c]pyridin-7-yl]benzamide
CID 59193863
4-Chloro-2-[3-(trifluoromethyl)benzyl]furo[3,2-c]pyridine
CID 86639179
(5Z)-5-[[7-[3-fluoro-4-(trifluoromethoxy)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 118089426
(5E)-5-[[7-[3-fluoro-4-(trifluoromethoxy)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 118089429
(5Z)-5-[[7-[2-(4-fluorophenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 118089496
(5E)-5-[[7-[2-(4-fluorophenyl)ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 118089499
(5Z)-2-sulfanylidene-5-[[7-[2-[2-(trifluoromethoxy)phenyl]ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 118089536
(5E)-2-sulfanylidene-5-[[7-[2-[2-(trifluoromethoxy)phenyl]ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 118089538
(5Z)-5-[[7-[4-chloro-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118089540
(5Z)-5-[[7-(4-ethoxy-3-fluorophenyl)furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118089596

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[7-[4-chloro-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[7-[4-chloro-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 118089541) is (5E)-5-[[7-[4-chloro-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[7-[4-chloro-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[7-[4-chloro-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C\c2cc3cncc(-c4ccc(Cl)c(C(F)(F)F)c4)c3o2)S1.
What is the InChIKey of (5E)-5-[[7-[4-chloro-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is YAGINFYCKRSIDH-LHHJGKSTSA-N. The full InChI is InChI=1S/C18H8ClF3N2O3S/c19-13-2-1-8(4-12(13)18(20,21)22)11-7-23-6-9-3-10(27-15(9)11)5-14-16(25)24-17(26)28-14/h1-7H,(H,24,25,26)/b14-5+.
What are the key properties of (5E)-5-[[7-[4-chloro-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[7-[4-chloro-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 424.79 g/mol, XLogP of 5.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[7-[4-chloro-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 118089541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).