(5E)-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one

C15H8F3NO2S2 — CID 1275778

IUPAC(5E)-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C15H8F3NO2S2/c16-15(17,18)9-3-1-2-8(6-9)11-5-4-10(21-11)7-12-13(20)19-14(22)23-12/h1-7H,(H,19,20,22)/b12-7+
InChIKeyQUPFKBITVLIQNA-KPKJPENVSA-N
MW355.36 g/mol
LogP4.45
Rot. Bonds2

About (5E)-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one

(5E)-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 1275778) has the molecular formula C15H8F3NO2S2 and a molecular weight of 355.36 g/mol. Its IUPAC name is (5E)-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
PubChem CID1275778
Molecular FormulaC15H8F3NO2S2
Molecular Weight355.36 g/mol
Exact Mass354.99
IUPAC Name(5E)-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C15H8F3NO2S2/c16-15(17,18)9-3-1-2-8(6-9)11-5-4-10(21-11)7-12-13(20)19-14(22)23-12/h1-7H,(H,19,20,22)/b12-7+
InChIKeyQUPFKBITVLIQNA-KPKJPENVSA-N
XLogP4.45
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 54.45
H-Bond Donors ≤ 51
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)-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 1275778) is (5E)-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of (5E)-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is QUPFKBITVLIQNA-KPKJPENVSA-N. The full InChI is InChI=1S/C15H8F3NO2S2/c16-15(17,18)9-3-1-2-8(6-9)11-5-4-10(21-11)7-12-13(20)19-14(22)23-12/h1-7H,(H,19,20,22)/b12-7+.
What are the key properties of (5E)-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
(5E)-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 355.36 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 1275778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).