(5Z)-5-[(4-ethoxyquinolin-6-yl)methylidene]-2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one

C23H20FN3O2S — CID 135989934

IUPAC(5Z)-5-[(4-ethoxyquinolin-6-yl)methylidene]-2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one
SMILESCCOc1ccnc2ccc(/C=C3\S/C(=N/CCc4cccc(F)c4)NC3=O)cc12
InChIInChI=1S/C23H20FN3O2S/c1-2-29-20-9-11-25-19-7-6-16(13-18(19)20)14-21-22(28)27-23(30-21)26-10-8-15-4-3-5-17(24)12-15/h3-7,9,11-14H,2,8,10H2,1H3,(H,26,27,28)/b21-14-
InChIKeyDSWFEGINLLKKAA-STZFKDTASA-N
MW421.50 g/mol
LogP4.58
Rot. Bonds6

About (5Z)-5-[(4-ethoxyquinolin-6-yl)methylidene]-2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one

(5Z)-5-[(4-ethoxyquinolin-6-yl)methylidene]-2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one (PubChem CID 135989934) has the molecular formula C23H20FN3O2S and a molecular weight of 421.50 g/mol. Its IUPAC name is (5Z)-5-[(4-ethoxyquinolin-6-yl)methylidene]-2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-ethoxyquinolin-6-yl)methylidene]-2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one
PubChem CID135989934
Molecular FormulaC23H20FN3O2S
Molecular Weight421.50 g/mol
Exact Mass421.13
IUPAC Name(5Z)-5-[(4-ethoxyquinolin-6-yl)methylidene]-2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one
SMILESCCOc1ccnc2ccc(/C=C3\S/C(=N/CCc4cccc(F)c4)NC3=O)cc12
InChIInChI=1S/C23H20FN3O2S/c1-2-29-20-9-11-25-19-7-6-16(13-18(19)20)14-21-22(28)27-23(30-21)26-10-8-15-4-3-5-17(24)12-15/h3-7,9,11-14H,2,8,10H2,1H3,(H,26,27,28)/b21-14-
InChIKeyDSWFEGINLLKKAA-STZFKDTASA-N
XLogP4.58
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.58
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-ethoxyquinolin-6-yl)methylidene]-2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(4-ethoxyquinolin-6-yl)methylidene]-2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one (CID 135989934) is (5Z)-5-[(4-ethoxyquinolin-6-yl)methylidene]-2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(4-ethoxyquinolin-6-yl)methylidene]-2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(4-ethoxyquinolin-6-yl)methylidene]-2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one is CCOc1ccnc2ccc(/C=C3\S/C(=N/CCc4cccc(F)c4)NC3=O)cc12.
What is the InChIKey of (5Z)-5-[(4-ethoxyquinolin-6-yl)methylidene]-2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one?
The InChIKey is DSWFEGINLLKKAA-STZFKDTASA-N. The full InChI is InChI=1S/C23H20FN3O2S/c1-2-29-20-9-11-25-19-7-6-16(13-18(19)20)14-21-22(28)27-23(30-21)26-10-8-15-4-3-5-17(24)12-15/h3-7,9,11-14H,2,8,10H2,1H3,(H,26,27,28)/b21-14-.
What are the key properties of (5Z)-5-[(4-ethoxyquinolin-6-yl)methylidene]-2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one?
(5Z)-5-[(4-ethoxyquinolin-6-yl)methylidene]-2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one has a molecular weight of 421.50 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-ethoxyquinolin-6-yl)methylidene]-2-[2-(3-fluorophenyl)ethylimino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135989934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).