(5E)-2-sulfanylidene-5-[[7-[2-[2-(trifluoromethoxy)phenyl]ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidin-4-one

C20H9F3N2O3S2 — CID 118089538

IUPAC(5E)-2-sulfanylidene-5-[[7-[2-[2-(trifluoromethoxy)phenyl]ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C/c1cc2cncc(C#Cc3ccccc3OC(F)(F)F)c2o1
InChIInChI=1S/C20H9F3N2O3S2/c21-20(22,23)28-15-4-2-1-3-11(15)5-6-12-9-24-10-13-7-14(27-17(12)13)8-16-18(26)25-19(29)30-16/h1-4,7-10H,(H,25,26,29)/b16-8+
InChIKeyZLEQFCVUQRYOFB-LZYBPNLTSA-N
MW446.43 g/mol
LogP4.61
Rot. Bonds2

About (5E)-2-sulfanylidene-5-[[7-[2-[2-(trifluoromethoxy)phenyl]ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidin-4-one

(5E)-2-sulfanylidene-5-[[7-[2-[2-(trifluoromethoxy)phenyl]ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 118089538) has the molecular formula C20H9F3N2O3S2 and a molecular weight of 446.43 g/mol. Its IUPAC name is (5E)-2-sulfanylidene-5-[[7-[2-[2-(trifluoromethoxy)phenyl]ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-sulfanylidene-5-[[7-[2-[2-(trifluoromethoxy)phenyl]ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidin-4-one
PubChem CID118089538
Molecular FormulaC20H9F3N2O3S2
Molecular Weight446.43 g/mol
Exact Mass446.00
IUPAC Name(5E)-2-sulfanylidene-5-[[7-[2-[2-(trifluoromethoxy)phenyl]ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C/c1cc2cncc(C#Cc3ccccc3OC(F)(F)F)c2o1
InChIInChI=1S/C20H9F3N2O3S2/c21-20(22,23)28-15-4-2-1-3-11(15)5-6-12-9-24-10-13-7-14(27-17(12)13)8-16-18(26)25-19(29)30-16/h1-4,7-10H,(H,25,26,29)/b16-8+
InChIKeyZLEQFCVUQRYOFB-LZYBPNLTSA-N
XLogP4.61
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-2-sulfanylidene-5-[[7-[2-[2-(trifluoromethoxy)phenyl]ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (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) is (5E)-2-sulfanylidene-5-[[7-[2-[2-(trifluoromethoxy)phenyl]ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-sulfanylidene-5-[[7-[2-[2-(trifluoromethoxy)phenyl]ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-sulfanylidene-5-[[7-[2-[2-(trifluoromethoxy)phenyl]ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C/c1cc2cncc(C#Cc3ccccc3OC(F)(F)F)c2o1.
What is the InChIKey of (5E)-2-sulfanylidene-5-[[7-[2-[2-(trifluoromethoxy)phenyl]ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is ZLEQFCVUQRYOFB-LZYBPNLTSA-N. The full InChI is InChI=1S/C20H9F3N2O3S2/c21-20(22,23)28-15-4-2-1-3-11(15)5-6-12-9-24-10-13-7-14(27-17(12)13)8-16-18(26)25-19(29)30-16/h1-4,7-10H,(H,25,26,29)/b16-8+.
What are the key properties of (5E)-2-sulfanylidene-5-[[7-[2-[2-(trifluoromethoxy)phenyl]ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidin-4-one?
(5E)-2-sulfanylidene-5-[[7-[2-[2-(trifluoromethoxy)phenyl]ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 446.43 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-sulfanylidene-5-[[7-[2-[2-(trifluoromethoxy)phenyl]ethynyl]furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 118089538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).