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

C20H9F3N2O3S — CID 118089636

IUPAC(5E)-5-[[7-[2-[3-(trifluoromethyl)phenyl]ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2cc3cncc(C#Cc4cccc(C(F)(F)F)c4)c3o2)S1
InChIInChI=1S/C20H9F3N2O3S/c21-20(22,23)14-3-1-2-11(6-14)4-5-12-9-24-10-13-7-15(28-17(12)13)8-16-18(26)25-19(27)29-16/h1-3,6-10H,(H,25,26,27)/b16-8+
InChIKeySZNUYLWJPIVMTG-LZYBPNLTSA-N
MW414.36 g/mol
LogP4.57
Rot. Bonds1

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

(5E)-5-[[7-[2-[3-(trifluoromethyl)phenyl]ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 118089636) has the molecular formula C20H9F3N2O3S and a molecular weight of 414.36 g/mol. Its IUPAC name is (5E)-5-[[7-[2-[3-(trifluoromethyl)phenyl]ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[7-[2-[3-(trifluoromethyl)phenyl]ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID118089636
Molecular FormulaC20H9F3N2O3S
Molecular Weight414.36 g/mol
Exact Mass414.03
IUPAC Name(5E)-5-[[7-[2-[3-(trifluoromethyl)phenyl]ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2cc3cncc(C#Cc4cccc(C(F)(F)F)c4)c3o2)S1
InChIInChI=1S/C20H9F3N2O3S/c21-20(22,23)14-3-1-2-11(6-14)4-5-12-9-24-10-13-7-15(28-17(12)13)8-16-18(26)25-19(27)29-16/h1-3,6-10H,(H,25,26,27)/b16-8+
InChIKeySZNUYLWJPIVMTG-LZYBPNLTSA-N
XLogP4.57
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 54.57
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[7-[2-[3-(trifluoromethyl)phenyl]ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[7-[2-[3-(trifluoromethyl)phenyl]ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 118089636) is (5E)-5-[[7-[2-[3-(trifluoromethyl)phenyl]ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[7-[2-[3-(trifluoromethyl)phenyl]ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[7-[2-[3-(trifluoromethyl)phenyl]ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C\c2cc3cncc(C#Cc4cccc(C(F)(F)F)c4)c3o2)S1.
What is the InChIKey of (5E)-5-[[7-[2-[3-(trifluoromethyl)phenyl]ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is SZNUYLWJPIVMTG-LZYBPNLTSA-N. The full InChI is InChI=1S/C20H9F3N2O3S/c21-20(22,23)14-3-1-2-11(6-14)4-5-12-9-24-10-13-7-15(28-17(12)13)8-16-18(26)25-19(27)29-16/h1-3,6-10H,(H,25,26,27)/b16-8+.
What are the key properties of (5E)-5-[[7-[2-[3-(trifluoromethyl)phenyl]ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[7-[2-[3-(trifluoromethyl)phenyl]ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 414.36 g/mol, XLogP of 4.57, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[7-[2-[3-(trifluoromethyl)phenyl]ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 118089636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).