(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

C31H33N3O3S — CID 50866531

About (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

(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 (PubChem CID 50866531) has the molecular formula C31H33N3O3S and a molecular weight of 527.69 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 50866531
• Molecular Formula: C31H33N3O3S
• Molecular Weight: 527.69 g/mol
• Exact Mass: 527.22
• IUPAC Name: (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
• SMILES: CCN1c2cc(C)c(/C=C3/S/C(=N\c4ccc(OC)cc4)N(Cc4ccco4)C3=O)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C31H33N3O3S/c1-7-34-27-15-20(2)22(16-26(27)21(3)18-31(34,4)5)17-28-29(35)33(19-25-9-8-14-37-25)30(38-28)32-23-10-12-24(36-6)13-11-23/h8-18H,7,19H2,1-6H3/b28-17+,32-30-
• InChIKey: KTZUMFCUFLZWLS-SNAXUWOJSA-N
• XLogP: 7.42
• TPSA: 58.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.69
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCN1c2cc(C)c(/C=C3/S/C(=N\c4ccc(OC)cc4)N(Cc4ccco4)C3=O)cc2C(C)=CC1(C)C.

What is the InChIKey of (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?

The InChIKey is KTZUMFCUFLZWLS-SNAXUWOJSA-N. The full InChI is InChI=1S/C31H33N3O3S/c1-7-34-27-15-20(2)22(16-26(27)21(3)18-31(34,4)5)17-28-29(35)33(19-25-9-8-14-37-25)30(38-28)32-23-10-12-24(36-6)13-11-23/h8-18H,7,19H2,1-6H3/b28-17+,32-30-.

What are the key properties of (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?

(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 has a molecular weight of 527.69 g/mol, XLogP of 7.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 50866531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).