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

C18H10F3N3O2S2 — CID 154190586

IUPAC5-[[7-[4-amino-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESNc1ccc(-c2cncc3cc(C=C4SC(=S)NC4=O)oc23)cc1C(F)(F)F
InChIInChI=1S/C18H10F3N3O2S2/c19-18(20,21)12-4-8(1-2-13(12)22)11-7-23-6-9-3-10(26-15(9)11)5-14-16(25)24-17(27)28-14/h1-7H,22H2,(H,24,25,27)
InChIKeyBIBYTTIKOQAEBF-UHFFFAOYSA-N
MW421.43 g/mol
LogP4.58
Rot. Bonds2

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

5-[[7-[4-amino-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 154190586) has the molecular formula C18H10F3N3O2S2 and a molecular weight of 421.43 g/mol. Its IUPAC name is 5-[[7-[4-amino-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[7-[4-amino-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID154190586
Molecular FormulaC18H10F3N3O2S2
Molecular Weight421.43 g/mol
Exact Mass421.02
IUPAC Name5-[[7-[4-amino-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESNc1ccc(-c2cncc3cc(C=C4SC(=S)NC4=O)oc23)cc1C(F)(F)F
InChIInChI=1S/C18H10F3N3O2S2/c19-18(20,21)12-4-8(1-2-13(12)22)11-7-23-6-9-3-10(26-15(9)11)5-14-16(25)24-17(27)28-14/h1-7H,22H2,(H,24,25,27)
InChIKeyBIBYTTIKOQAEBF-UHFFFAOYSA-N
XLogP4.58
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[[7-[4-amino-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 118090736
(5Z)-5-[[7-[4-fluoro-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 118090388
5-[[7-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 154153468
(5E)-5-[[7-(3-fluoro-4-hydroxyphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 118090641
(5E)-5-[[7-(2,2-difluoro-1,3-benzodioxol-5-yl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 118090276
(5Z)-5-[[7-(6-methyl-3-pyridinyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 142717669
(5E)-5-[[7-(4-amino-3-fluorophenyl)furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118090194
(5E)-5-[[7-(3-fluoro-4-propan-2-yloxyphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 118089694
5-[[7-(4H-1,3-benzodioxin-6-yl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 154306838
methyl 2-fluoro-4-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furo[3,2-c]pyridin-7-yl]benzoate
CID 154170267
(5Z)-5-[[7-(2-methoxy-4-pyridinyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 118090196
(5E)-5-[[7-(4-hydroxy-3,5-dimethylphenyl)furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 118090525

Frequently Asked Questions

What is the IUPAC name of 5-[[7-[4-amino-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[7-[4-amino-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 154190586) is 5-[[7-[4-amino-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[7-[4-amino-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[7-[4-amino-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Nc1ccc(-c2cncc3cc(C=C4SC(=S)NC4=O)oc23)cc1C(F)(F)F.
What is the InChIKey of 5-[[7-[4-amino-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is BIBYTTIKOQAEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3N3O2S2/c19-18(20,21)12-4-8(1-2-13(12)22)11-7-23-6-9-3-10(26-15(9)11)5-14-16(25)24-17(27)28-14/h1-7H,22H2,(H,24,25,27).
What are the key properties of 5-[[7-[4-amino-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[7-[4-amino-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 421.43 g/mol, XLogP of 4.58, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[7-[4-amino-3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 154190586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).