3-(4-amino-1,2,5-oxadiazol-3-yl)-2-imino-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one

C17H10F3N5O3S — CID 4217656

IUPAC3-(4-amino-1,2,5-oxadiazol-3-yl)-2-imino-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SC(=Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)N1c1nonc1N
InChIInChI=1S/C17H10F3N5O3S/c18-17(19,20)9-3-1-2-8(6-9)11-5-4-10(27-11)7-12-15(26)25(16(22)29-12)14-13(21)23-28-24-14/h1-7,22H,(H2,21,23)/b12-7?,22-16-
InChIKeyKLTFUTAMWVTLMG-IDDPJLJSSA-N
MW421.36 g/mol
LogP3.99
Rot. Bonds3

About 3-(4-amino-1,2,5-oxadiazol-3-yl)-2-imino-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one

3-(4-amino-1,2,5-oxadiazol-3-yl)-2-imino-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 4217656) has the molecular formula C17H10F3N5O3S and a molecular weight of 421.36 g/mol. Its IUPAC name is 3-(4-amino-1,2,5-oxadiazol-3-yl)-2-imino-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(4-amino-1,2,5-oxadiazol-3-yl)-2-imino-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
PubChem CID4217656
Molecular FormulaC17H10F3N5O3S
Molecular Weight421.36 g/mol
Exact Mass421.05
IUPAC Name3-(4-amino-1,2,5-oxadiazol-3-yl)-2-imino-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SC(=Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)N1c1nonc1N
InChIInChI=1S/C17H10F3N5O3S/c18-17(19,20)9-3-1-2-8(6-9)11-5-4-10(27-11)7-12-15(26)25(16(22)29-12)14-13(21)23-28-24-14/h1-7,22H,(H2,21,23)/b12-7?,22-16-
InChIKeyKLTFUTAMWVTLMG-IDDPJLJSSA-N
XLogP3.99
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.36
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 1258938
(5E)-3-methyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 2177207
(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-imino-3-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one
CID 5292653
3-[5-[(Z)-[2-imino-4-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 6104912
5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one
CID 2893104
(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one
CID 1348398
(5Z)-3-butyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 176596880
2-piperidin-1-yl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 4006570
2-(4-methylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 3750262
(5E)-3-(2-phenoxyethyl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2716248
(5Z)-3-cyclohexyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 2177040
3-[5-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 2261539

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-2-imino-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 3-(4-amino-1,2,5-oxadiazol-3-yl)-2-imino-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 4217656) is 3-(4-amino-1,2,5-oxadiazol-3-yl)-2-imino-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(4-amino-1,2,5-oxadiazol-3-yl)-2-imino-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(4-amino-1,2,5-oxadiazol-3-yl)-2-imino-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one is [H]/N=C1\SC(=Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)N1c1nonc1N.
What is the InChIKey of 3-(4-amino-1,2,5-oxadiazol-3-yl)-2-imino-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is KLTFUTAMWVTLMG-IDDPJLJSSA-N. The full InChI is InChI=1S/C17H10F3N5O3S/c18-17(19,20)9-3-1-2-8(6-9)11-5-4-10(27-11)7-12-15(26)25(16(22)29-12)14-13(21)23-28-24-14/h1-7,22H,(H2,21,23)/b12-7?,22-16-.
What are the key properties of 3-(4-amino-1,2,5-oxadiazol-3-yl)-2-imino-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
3-(4-amino-1,2,5-oxadiazol-3-yl)-2-imino-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 421.36 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-1,2,5-oxadiazol-3-yl)-2-imino-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 4217656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).