(5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one

C21H27N3O2S — CID 50867990

IUPAC(5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one
SMILESCCN1c2cc(OC)c(/C=C3/S/C(=N\C)N(C)C3=O)cc2C(C)=CC1(C)C
InChIInChI=1S/C21H27N3O2S/c1-8-24-16-11-17(26-7)14(9-15(16)13(2)12-21(24,3)4)10-18-19(25)23(6)20(22-5)27-18/h9-12H,8H2,1-7H3/b18-10+,22-20-
InChIKeyHLNHQIKMJDMCTN-HFYOLELGSA-N
MW385.53 g/mol
LogP4.25
Rot. Bonds3

About (5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one

(5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one (PubChem CID 50867990) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is (5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one
PubChem CID50867990
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name(5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one
SMILESCCN1c2cc(OC)c(/C=C3/S/C(=N\C)N(C)C3=O)cc2C(C)=CC1(C)C
InChIInChI=1S/C21H27N3O2S/c1-8-24-16-11-17(26-7)14(9-15(16)13(2)12-21(24,3)4)10-18-19(25)23(6)20(22-5)27-18/h9-12H,8H2,1-7H3/b18-10+,22-20-
InChIKeyHLNHQIKMJDMCTN-HFYOLELGSA-N
XLogP4.25
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one
CID 50866051
(5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
CID 50867959
(5E)-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one
CID 50863810
(5E)-3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
CID 50869839
(5E)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
CID 50865953
(5E)-3-ethyl-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one
CID 50869863
(5E)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 50865822
(5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one
CID 50867607
(5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
CID 50866104
(5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 50867670
(5E)-3-ethyl-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 50867646
(5E)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 50866531

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one (CID 50867990) is (5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one is CCN1c2cc(OC)c(/C=C3/S/C(=N\C)N(C)C3=O)cc2C(C)=CC1(C)C.
What is the InChIKey of (5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one?
The InChIKey is HLNHQIKMJDMCTN-HFYOLELGSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-8-24-16-11-17(26-7)14(9-15(16)13(2)12-21(24,3)4)10-18-19(25)23(6)20(22-5)27-18/h9-12H,8H2,1-7H3/b18-10+,22-20-.
What are the key properties of (5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one?
(5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one has a molecular weight of 385.53 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 50867990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).