2-[1-(2-fluorophenyl)-2-hydroxyethyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one

C21H16FN3O2S — CID 136656883

IUPAC2-[1-(2-fluorophenyl)-2-hydroxyethyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/C(CO)c2ccccc2F)SC1=Cc1ccc2ncccc2c1
InChIInChI=1S/C21H16FN3O2S/c22-16-6-2-1-5-15(16)18(12-26)24-21-25-20(27)19(28-21)11-13-7-8-17-14(10-13)4-3-9-23-17/h1-11,18,26H,12H2,(H,24,25,27)
InChIKeyRCRRNSYBYSPPQH-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.67
Rot. Bonds4

About 2-[1-(2-fluorophenyl)-2-hydroxyethyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one

2-[1-(2-fluorophenyl)-2-hydroxyethyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one (PubChem CID 136656883) has the molecular formula C21H16FN3O2S and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-[1-(2-fluorophenyl)-2-hydroxyethyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[1-(2-fluorophenyl)-2-hydroxyethyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
PubChem CID136656883
Molecular FormulaC21H16FN3O2S
Molecular Weight393.44 g/mol
Exact Mass393.09
IUPAC Name2-[1-(2-fluorophenyl)-2-hydroxyethyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/C(CO)c2ccccc2F)SC1=Cc1ccc2ncccc2c1
InChIInChI=1S/C21H16FN3O2S/c22-16-6-2-1-5-15(16)18(12-26)24-21-25-20(27)19(28-21)11-13-7-8-17-14(10-13)4-3-9-23-17/h1-11,18,26H,12H2,(H,24,25,27)
InChIKeyRCRRNSYBYSPPQH-UHFFFAOYSA-N
XLogP3.67
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-(2-hydroxy-1-thiophen-2-ylethyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136648319
(5Z)-2-(1-cyclohexyl-2-hydroxyethyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 135399963
(5Z)-2-[2-(2-fluorophenyl)ethylimino]-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 135950077
2-(2-hydroxypropylimino)-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136510788
2-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136654984
(5E)-2-(2-methylphenyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 135745036
(5Z)-5-(quinolin-6-ylmethylidene)-2-(thian-4-ylmethylimino)-1,3-thiazolidin-4-one
CID 135468701
(5Z)-5-(quinolin-6-ylmethylidene)-2-(thiophen-2-ylmethylimino)-1,3-thiazolidin-4-one
CID 135400873
(5E)-5-(quinolin-6-ylmethylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
CID 135745011
2-(1H-pyrazol-5-ylimino)-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136624407
5-[(4-ethoxyquinolin-6-yl)methylidene]-2-[(1R)-2-hydroxy-1-phenylethyl]imino-1,3-thiazolidin-4-one
CID 136631016
(5Z)-2-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 135424330

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluorophenyl)-2-hydroxyethyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one?
The IUPAC name of 2-[1-(2-fluorophenyl)-2-hydroxyethyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one (CID 136656883) is 2-[1-(2-fluorophenyl)-2-hydroxyethyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[1-(2-fluorophenyl)-2-hydroxyethyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[1-(2-fluorophenyl)-2-hydroxyethyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one is O=C1N/C(=N/C(CO)c2ccccc2F)SC1=Cc1ccc2ncccc2c1.
What is the InChIKey of 2-[1-(2-fluorophenyl)-2-hydroxyethyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one?
The InChIKey is RCRRNSYBYSPPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O2S/c22-16-6-2-1-5-15(16)18(12-26)24-21-25-20(27)19(28-21)11-13-7-8-17-14(10-13)4-3-9-23-17/h1-11,18,26H,12H2,(H,24,25,27).
What are the key properties of 2-[1-(2-fluorophenyl)-2-hydroxyethyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one?
2-[1-(2-fluorophenyl)-2-hydroxyethyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one has a molecular weight of 393.44 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluorophenyl)-2-hydroxyethyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 136656883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).