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

C15H8BrF3N2O2S — CID 135844577

IUPAC(5E)-5-[(5-bromofuran-2-yl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\c2cccc(C(F)(F)F)c2)S/C1=C/c1ccc(Br)o1
InChIInChI=1S/C15H8BrF3N2O2S/c16-12-5-4-10(23-12)7-11-13(22)21-14(24-11)20-9-3-1-2-8(6-9)15(17,18)19/h1-7H,(H,20,21,22)/b11-7+
InChIKeyRZDXZLKFKCBUFE-YRNVUSSQSA-N
MW417.21 g/mol
LogP4.95
Rot. Bonds2

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

(5E)-5-[(5-bromofuran-2-yl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one (PubChem CID 135844577) has the molecular formula C15H8BrF3N2O2S and a molecular weight of 417.21 g/mol. Its IUPAC name is (5E)-5-[(5-bromofuran-2-yl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(5-bromofuran-2-yl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
PubChem CID135844577
Molecular FormulaC15H8BrF3N2O2S
Molecular Weight417.21 g/mol
Exact Mass415.94
IUPAC Name(5E)-5-[(5-bromofuran-2-yl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\c2cccc(C(F)(F)F)c2)S/C1=C/c1ccc(Br)o1
InChIInChI=1S/C15H8BrF3N2O2S/c16-12-5-4-10(23-12)7-11-13(22)21-14(24-11)20-9-3-1-2-8(6-9)15(17,18)19/h1-7H,(H,20,21,22)/b11-7+
InChIKeyRZDXZLKFKCBUFE-YRNVUSSQSA-N
XLogP4.95
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.21
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(5-methylfuran-2-yl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135766124
(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135844418
5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135487093
5-[(5-bromofuran-2-yl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135486608
5-[(5-bromofuran-2-yl)methylidene]-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one
CID 135523001
(5E)-5-[(5-bromofuran-2-yl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135563092
(5Z)-5-[(5-bromofuran-2-yl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 136727980
(5Z)-5-(thiophen-3-ylmethylidene)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135905006
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135466341
2-(3-methylphenyl)imino-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135457268
(5Z)-2-(3-methylphenyl)imino-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135770918
5-[[4-(dimethylamino)phenyl]methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135523281

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-bromofuran-2-yl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(5-bromofuran-2-yl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one (CID 135844577) is (5E)-5-[(5-bromofuran-2-yl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(5-bromofuran-2-yl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(5-bromofuran-2-yl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one is O=C1N/C(=N\c2cccc(C(F)(F)F)c2)S/C1=C/c1ccc(Br)o1.
What is the InChIKey of (5E)-5-[(5-bromofuran-2-yl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?
The InChIKey is RZDXZLKFKCBUFE-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H8BrF3N2O2S/c16-12-5-4-10(23-12)7-11-13(22)21-14(24-11)20-9-3-1-2-8(6-9)15(17,18)19/h1-7H,(H,20,21,22)/b11-7+.
What are the key properties of (5E)-5-[(5-bromofuran-2-yl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?
(5E)-5-[(5-bromofuran-2-yl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one has a molecular weight of 417.21 g/mol, XLogP of 4.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-bromofuran-2-yl)methylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135844577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).