2-(2-ethylpyrazol-3-yl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid

C20H16F3N5O3S — CID 173121951

IUPAC2-(2-ethylpyrazol-3-yl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid
SMILESCCn1nccc1N=C1NC(=O)C(=Cc2ccc3ncccc3c2)S1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H15N5OS.C2HF3O2/c1-2-23-16(7-9-20-23)21-18-22-17(24)15(25-18)11-12-5-6-14-13(10-12)4-3-8-19-14;3-2(4,5)1(6)7/h3-11H,2H2,1H3,(H,21,22,24);(H,6,7)
InChIKeyMONWVEXNELHOLA-UHFFFAOYSA-N
MW463.44 g/mol
LogP3.98
Rot. Bonds3

About 2-(2-ethylpyrazol-3-yl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid

2-(2-ethylpyrazol-3-yl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 173121951) has the molecular formula C20H16F3N5O3S and a molecular weight of 463.44 g/mol. Its IUPAC name is 2-(2-ethylpyrazol-3-yl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2-ethylpyrazol-3-yl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid
PubChem CID173121951
Molecular FormulaC20H16F3N5O3S
Molecular Weight463.44 g/mol
Exact Mass463.09
IUPAC Name2-(2-ethylpyrazol-3-yl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid
SMILESCCn1nccc1N=C1NC(=O)C(=Cc2ccc3ncccc3c2)S1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H15N5OS.C2HF3O2/c1-2-23-16(7-9-20-23)21-18-22-17(24)15(25-18)11-12-5-6-14-13(10-12)4-3-8-19-14;3-2(4,5)1(6)7/h3-11H,2H2,1H3,(H,21,22,24);(H,6,7)
InChIKeyMONWVEXNELHOLA-UHFFFAOYSA-N
XLogP3.98
TPSA109.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-2-(2-ethylpyrazol-3-yl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid
CID 159626397
5-(quinolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione;2,2,2-trifluoroacetic acid
CID 173069409
(5E)-5-(quinolin-6-ylmethylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135745011
(5E)-2-(2,3-dimethylphenyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 135745009
(5E)-2-(2-methylphenyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 135745036
2-(1H-pyrazol-5-ylimino)-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136624407
4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-[[(5E)-4-oxo-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzamide
CID 135428902
2-(2-hydroxypropylimino)-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136510788
2-[(3,5-dichloro-4-pyridinyl)imino]-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136649408
2-[(2-chloro-3-pyridinyl)imino]-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136659589
2-[2-chloro-5-(hydroxymethyl)phenyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136650741
(5Z)-5-(quinolin-6-ylmethylidene)-2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one
CID 135400873

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylpyrazol-3-yl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2-ethylpyrazol-3-yl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid (CID 173121951) is 2-(2-ethylpyrazol-3-yl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2-ethylpyrazol-3-yl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2-ethylpyrazol-3-yl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid is CCn1nccc1N=C1NC(=O)C(=Cc2ccc3ncccc3c2)S1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-ethylpyrazol-3-yl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is MONWVEXNELHOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5OS.C2HF3O2/c1-2-23-16(7-9-20-23)21-18-22-17(24)15(25-18)11-12-5-6-14-13(10-12)4-3-8-19-14;3-2(4,5)1(6)7/h3-11H,2H2,1H3,(H,21,22,24);(H,6,7).
What are the key properties of 2-(2-ethylpyrazol-3-yl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid?
2-(2-ethylpyrazol-3-yl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 463.44 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylpyrazol-3-yl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173121951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).