(5E)-5-(quinolin-6-ylmethylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one

C20H12F3N3OS — CID 135745011

IUPAC(5E)-5-(quinolin-6-ylmethylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2ccccc2C(F)(F)F)S/C1=C/c1ccc2ncccc2c1
InChIInChI=1S/C20H12F3N3OS/c21-20(22,23)14-5-1-2-6-16(14)25-19-26-18(27)17(28-19)11-12-7-8-15-13(10-12)4-3-9-24-15/h1-11H,(H,25,26,27)/b17-11+
InChIKeyXWGICUGRIRKTAR-GZTJUZNOSA-N
MW399.40 g/mol
LogP5.15
Rot. Bonds2

About (5E)-5-(quinolin-6-ylmethylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one

(5E)-5-(quinolin-6-ylmethylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one (PubChem CID 135745011) has the molecular formula C20H12F3N3OS and a molecular weight of 399.40 g/mol. Its IUPAC name is (5E)-5-(quinolin-6-ylmethylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-(quinolin-6-ylmethylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
PubChem CID135745011
Molecular FormulaC20H12F3N3OS
Molecular Weight399.40 g/mol
Exact Mass399.07
IUPAC Name(5E)-5-(quinolin-6-ylmethylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2ccccc2C(F)(F)F)S/C1=C/c1ccc2ncccc2c1
InChIInChI=1S/C20H12F3N3OS/c21-20(22,23)14-5-1-2-6-16(14)25-19-26-18(27)17(28-19)11-12-7-8-15-13(10-12)4-3-9-24-15/h1-11H,(H,25,26,27)/b17-11+
InChIKeyXWGICUGRIRKTAR-GZTJUZNOSA-N
XLogP5.15
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.40
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(5E)-2-(2-methylphenyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 135745036
2-[(2-chloro-3-pyridinyl)imino]-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136659589
(5E)-2-(2,3-dimethylphenyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 135745009
(5E)-2-(2-pyridin-4-ylphenyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 135428832
5-[(3,4-dihydroxyphenyl)methylidene]-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135486728
2-(1H-pyrazol-5-ylimino)-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136624407
2-[(3,5-dichloro-4-pyridinyl)imino]-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136649408
5-(1,3-benzodioxol-5-ylmethylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135523433
2-[2-chloro-5-(hydroxymethyl)phenyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136650741
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135447077
(5Z)-2-(2-ethylpyrazol-3-yl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid
CID 159626397
2-(2-ethylpyrazol-3-yl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid
CID 173121951

Frequently Asked Questions

What is the IUPAC name of (5E)-5-(quinolin-6-ylmethylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-(quinolin-6-ylmethylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one (CID 135745011) is (5E)-5-(quinolin-6-ylmethylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-(quinolin-6-ylmethylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-(quinolin-6-ylmethylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one is O=C1N/C(=N/c2ccccc2C(F)(F)F)S/C1=C/c1ccc2ncccc2c1.
What is the InChIKey of (5E)-5-(quinolin-6-ylmethylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?
The InChIKey is XWGICUGRIRKTAR-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H12F3N3OS/c21-20(22,23)14-5-1-2-6-16(14)25-19-26-18(27)17(28-19)11-12-7-8-15-13(10-12)4-3-9-24-15/h1-11H,(H,25,26,27)/b17-11+.
What are the key properties of (5E)-5-(quinolin-6-ylmethylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?
(5E)-5-(quinolin-6-ylmethylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one has a molecular weight of 399.40 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(quinolin-6-ylmethylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135745011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).