(5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3,4-difluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H17F2NO2S2 — CID 87452299

IUPAC(5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3,4-difluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc(-c3ccc(F)c(F)c3)o2)SC(=S)N1C1CC2CCC1C2
InChIInChI=1S/C21H17F2NO2S2/c22-15-5-3-13(9-16(15)23)18-6-4-14(26-18)10-19-20(25)24(21(27)28-19)17-8-11-1-2-12(17)7-11/h3-6,9-12,17H,1-2,7-8H2/b19-10+
InChIKeyXGRGBGBCGALJGK-VXLYETTFSA-N
MW417.50 g/mol
LogP5.61
Rot. Bonds3

About (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3,4-difluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3,4-difluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 87452299) has the molecular formula C21H17F2NO2S2 and a molecular weight of 417.50 g/mol. Its IUPAC name is (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3,4-difluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3,4-difluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID87452299
Molecular FormulaC21H17F2NO2S2
Molecular Weight417.50 g/mol
Exact Mass417.07
IUPAC Name(5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3,4-difluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc(-c3ccc(F)c(F)c3)o2)SC(=S)N1C1CC2CCC1C2
InChIInChI=1S/C21H17F2NO2S2/c22-15-5-3-13(9-16(15)23)18-6-4-14(26-18)10-19-20(25)24(21(27)28-19)17-8-11-1-2-12(17)7-11/h3-6,9-12,17H,1-2,7-8H2/b19-10+
InChIKeyXGRGBGBCGALJGK-VXLYETTFSA-N
XLogP5.61
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.50
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3,4-difluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3,4-difluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 87452299) is (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3,4-difluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3,4-difluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3,4-difluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc(-c3ccc(F)c(F)c3)o2)SC(=S)N1C1CC2CCC1C2.
What is the InChIKey of (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3,4-difluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XGRGBGBCGALJGK-VXLYETTFSA-N. The full InChI is InChI=1S/C21H17F2NO2S2/c22-15-5-3-13(9-16(15)23)18-6-4-14(26-18)10-19-20(25)24(21(27)28-19)17-8-11-1-2-12(17)7-11/h3-6,9-12,17H,1-2,7-8H2/b19-10+.
What are the key properties of (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3,4-difluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3,4-difluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 417.50 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(2-bicyclo[2.2.1]heptanyl)-5-[[5-(3,4-difluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 87452299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).