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

C20H25N3OS — CID 50866051

IUPAC(5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one
SMILESCCN1c2ccc(/C=C3/S/C(=N\C)N(C)C3=O)cc2C(C)=CC1(C)C
InChIInChI=1S/C20H25N3OS/c1-7-23-16-9-8-14(10-15(16)13(2)12-20(23,3)4)11-17-18(24)22(6)19(21-5)25-17/h8-12H,7H2,1-6H3/b17-11+,21-19-
InChIKeyVJNJCQKLTZNXEA-SMSCYPBYSA-N
MW355.51 g/mol
LogP4.24
Rot. Bonds2

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

(5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one (PubChem CID 50866051) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is (5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one
PubChem CID50866051
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC Name(5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one
SMILESCCN1c2ccc(/C=C3/S/C(=N\C)N(C)C3=O)cc2C(C)=CC1(C)C
InChIInChI=1S/C20H25N3OS/c1-7-23-16-9-8-14(10-15(16)13(2)12-20(23,3)4)11-17-18(24)22(6)19(21-5)25-17/h8-12H,7H2,1-6H3/b17-11+,21-19-
InChIKeyVJNJCQKLTZNXEA-SMSCYPBYSA-N
XLogP4.24
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-phenylimino-1,3-thiazolidin-4-one
CID 50866104
(5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one
CID 50867990
(5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
CID 50866020
(5Z)-3-methyl-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 50864438
(5E)-3-propyl-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 50868411
(5E)-2-phenylimino-3-propyl-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
CID 50868055
(5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 99888107
(5Z)-2-(3-chlorophenyl)imino-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
CID 136831833
2-[(5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 99888115
(5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 50866455
(5E)-3-(2-phenylethyl)-2-phenylimino-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
CID 50864356
(5E)-3-(2-methoxyethyl)-2-phenylimino-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
CID 50864371

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one (CID 50866051) is (5E)-5-[(1-ethyl-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-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one is CCN1c2ccc(/C=C3/S/C(=N\C)N(C)C3=O)cc2C(C)=CC1(C)C.
What is the InChIKey of (5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one?
The InChIKey is VJNJCQKLTZNXEA-SMSCYPBYSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-7-23-16-9-8-14(10-15(16)13(2)12-20(23,3)4)11-17-18(24)22(6)19(21-5)25-17/h8-12H,7H2,1-6H3/b17-11+,21-19-.
What are the key properties of (5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one?
(5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one has a molecular weight of 355.51 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 50866051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).