(5E)-3-(2-methoxyethyl)-2-phenylimino-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one

C26H29N3O2S — CID 50864371

About (5E)-3-(2-methoxyethyl)-2-phenylimino-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one

(5E)-3-(2-methoxyethyl)-2-phenylimino-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 50864371) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is (5E)-3-(2-methoxyethyl)-2-phenylimino-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(2-methoxyethyl)-2-phenylimino-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 50864371
• Molecular Formula: C26H29N3O2S
• Molecular Weight: 447.60 g/mol
• Exact Mass: 447.20
• IUPAC Name: (5E)-3-(2-methoxyethyl)-2-phenylimino-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: COCCN1C(=O)/C(=C\c2ccc3c(c2)C(C)=CC(C)(C)N3C)S/C1=N\c1ccccc1
• InChI: InChI=1S/C26H29N3O2S/c1-18-17-26(2,3)28(4)22-12-11-19(15-21(18)22)16-23-24(30)29(13-14-31-5)25(32-23)27-20-9-7-6-8-10-20/h6-12,15-17H,13-14H2,1-5H3/b23-16+,27-25-
• InChIKey: MYYFTYMFARSJOJ-YWQSIKCOSA-N
• XLogP: 5.57
• TPSA: 45.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.60
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2-methoxyethyl)-2-phenylimino-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(2-methoxyethyl)-2-phenylimino-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one (CID 50864371) is (5E)-3-(2-methoxyethyl)-2-phenylimino-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-(2-methoxyethyl)-2-phenylimino-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-(2-methoxyethyl)-2-phenylimino-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one is COCCN1C(=O)/C(=C\c2ccc3c(c2)C(C)=CC(C)(C)N3C)S/C1=N\c1ccccc1.

What is the InChIKey of (5E)-3-(2-methoxyethyl)-2-phenylimino-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is MYYFTYMFARSJOJ-YWQSIKCOSA-N. The full InChI is InChI=1S/C26H29N3O2S/c1-18-17-26(2,3)28(4)22-12-11-19(15-21(18)22)16-23-24(30)29(13-14-31-5)25(32-23)27-20-9-7-6-8-10-20/h6-12,15-17H,13-14H2,1-5H3/b23-16+,27-25-.

What are the key properties of (5E)-3-(2-methoxyethyl)-2-phenylimino-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

(5E)-3-(2-methoxyethyl)-2-phenylimino-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 447.60 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(2-methoxyethyl)-2-phenylimino-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 50864371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).