5-[(4-ethoxyquinolin-6-yl)methylidene]-2-[(1R)-2-hydroxy-1-phenylethyl]imino-1,3-thiazolidin-4-one

C23H21N3O3S — CID 136631016

IUPAC5-[(4-ethoxyquinolin-6-yl)methylidene]-2-[(1R)-2-hydroxy-1-phenylethyl]imino-1,3-thiazolidin-4-one
SMILESCCOc1ccnc2ccc(C=C3S/C(=N\[C@@H](CO)c4ccccc4)NC3=O)cc12
InChIInChI=1S/C23H21N3O3S/c1-2-29-20-10-11-24-18-9-8-15(12-17(18)20)13-21-22(28)26-23(30-21)25-19(14-27)16-6-4-3-5-7-16/h3-13,19,27H,2,14H2,1H3,(H,25,26,28)/t19-/m0/s1
InChIKeyQHEUPFFFLIUTBR-IBGZPJMESA-N
MW419.51 g/mol
LogP3.93
Rot. Bonds6

About 5-[(4-ethoxyquinolin-6-yl)methylidene]-2-[(1R)-2-hydroxy-1-phenylethyl]imino-1,3-thiazolidin-4-one

5-[(4-ethoxyquinolin-6-yl)methylidene]-2-[(1R)-2-hydroxy-1-phenylethyl]imino-1,3-thiazolidin-4-one (PubChem CID 136631016) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 5-[(4-ethoxyquinolin-6-yl)methylidene]-2-[(1R)-2-hydroxy-1-phenylethyl]imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(4-ethoxyquinolin-6-yl)methylidene]-2-[(1R)-2-hydroxy-1-phenylethyl]imino-1,3-thiazolidin-4-one
PubChem CID136631016
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name5-[(4-ethoxyquinolin-6-yl)methylidene]-2-[(1R)-2-hydroxy-1-phenylethyl]imino-1,3-thiazolidin-4-one
SMILESCCOc1ccnc2ccc(C=C3S/C(=N\[C@@H](CO)c4ccccc4)NC3=O)cc12
InChIInChI=1S/C23H21N3O3S/c1-2-29-20-10-11-24-18-9-8-15(12-17(18)20)13-21-22(28)26-23(30-21)25-19(14-27)16-6-4-3-5-7-16/h3-13,19,27H,2,14H2,1H3,(H,25,26,28)/t19-/m0/s1
InChIKeyQHEUPFFFLIUTBR-IBGZPJMESA-N
XLogP3.93
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-ethoxy-6-[(Z)-[2-[(1R)-2-hydroxy-1-phenylethyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]quinoline-3-carbonitrile
CID 135461420
5-[(4-ethoxyquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 76839177
(5Z)-5-[(4-ethoxyquinolin-6-yl)methylidene]-2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one
CID 135989934
(5Z)-2-[(2-chloro-6-methylphenyl)methylimino]-5-[(4-ethoxyquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
CID 135489545
(5Z)-5-[(4-methoxyquinolin-6-yl)methylidene]-2-[(1R,2S)-2-phenylcyclopropyl]imino-1,3-thiazolidin-4-one
CID 135467081
2-[1-(2-fluorophenyl)-2-hydroxyethyl]imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136656883
2-(2-hydroxy-1-thiophen-2-ylethyl)imino-5-(quinolin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 136648319
(5Z)-5-[[4-(cyclohexylmethoxy)quinolin-6-yl]methylidene]-2-[(1R,2S)-2-phenylcyclopropyl]imino-1,3-thiazolidin-4-one
CID 135428028
tert-butyl N-[5-[[4-(2-methoxyethoxy)quinolin-6-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]carbamate
CID 136647824
2-amino-5-[(4-ethoxyquinolin-6-yl)methylidene]-1,3-thiazol-4-one
CID 76839176
N-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137126774
N-[(5Z)-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137126720

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethoxyquinolin-6-yl)methylidene]-2-[(1R)-2-hydroxy-1-phenylethyl]imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(4-ethoxyquinolin-6-yl)methylidene]-2-[(1R)-2-hydroxy-1-phenylethyl]imino-1,3-thiazolidin-4-one (CID 136631016) is 5-[(4-ethoxyquinolin-6-yl)methylidene]-2-[(1R)-2-hydroxy-1-phenylethyl]imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(4-ethoxyquinolin-6-yl)methylidene]-2-[(1R)-2-hydroxy-1-phenylethyl]imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(4-ethoxyquinolin-6-yl)methylidene]-2-[(1R)-2-hydroxy-1-phenylethyl]imino-1,3-thiazolidin-4-one is CCOc1ccnc2ccc(C=C3S/C(=N\[C@@H](CO)c4ccccc4)NC3=O)cc12.
What is the InChIKey of 5-[(4-ethoxyquinolin-6-yl)methylidene]-2-[(1R)-2-hydroxy-1-phenylethyl]imino-1,3-thiazolidin-4-one?
The InChIKey is QHEUPFFFLIUTBR-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-2-29-20-10-11-24-18-9-8-15(12-17(18)20)13-21-22(28)26-23(30-21)25-19(14-27)16-6-4-3-5-7-16/h3-13,19,27H,2,14H2,1H3,(H,25,26,28)/t19-/m0/s1.
What are the key properties of 5-[(4-ethoxyquinolin-6-yl)methylidene]-2-[(1R)-2-hydroxy-1-phenylethyl]imino-1,3-thiazolidin-4-one?
5-[(4-ethoxyquinolin-6-yl)methylidene]-2-[(1R)-2-hydroxy-1-phenylethyl]imino-1,3-thiazolidin-4-one has a molecular weight of 419.51 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethoxyquinolin-6-yl)methylidene]-2-[(1R)-2-hydroxy-1-phenylethyl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 136631016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).