(5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-(furan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one

C30H33N3O3S — CID 50862019

About (5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-(furan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one

(5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-(furan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 50862019) has the molecular formula C30H33N3O3S and a molecular weight of 515.68 g/mol. Its IUPAC name is (5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-(furan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-(furan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 50862019
• Molecular Formula: C30H33N3O3S
• Molecular Weight: 515.68 g/mol
• Exact Mass: 515.22
• IUPAC Name: (5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-(furan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: CCN1c2cc(OC)c(/C=C3/S/C(=N\c4ccccc4)N(Cc4ccco4)C3=O)cc2C(C)CC1(C)C
• InChI: InChI=1S/C30H33N3O3S/c1-6-33-25-17-26(35-5)21(15-24(25)20(2)18-30(33,3)4)16-27-28(34)32(19-23-13-10-14-36-23)29(37-27)31-22-11-8-7-9-12-22/h7-17,20H,6,18-19H2,1-5H3/b27-16+,31-29-
• InChIKey: JQKIUUIYXBQOQH-GBFPDZJZSA-N
• XLogP: 7.20
• TPSA: 58.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.68
LogP ≤ 5	7.20
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-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-(furan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-(furan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one (CID 50862019) is (5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-(furan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-(furan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-(furan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one is CCN1c2cc(OC)c(/C=C3/S/C(=N\c4ccccc4)N(Cc4ccco4)C3=O)cc2C(C)CC1(C)C.

What is the InChIKey of (5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-(furan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is JQKIUUIYXBQOQH-GBFPDZJZSA-N. The full InChI is InChI=1S/C30H33N3O3S/c1-6-33-25-17-26(35-5)21(15-24(25)20(2)18-30(33,3)4)16-27-28(34)32(19-23-13-10-14-36-23)29(37-27)31-22-11-8-7-9-12-22/h7-17,20H,6,18-19H2,1-5H3/b27-16+,31-29-.

What are the key properties of (5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-(furan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one?

(5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-(furan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 515.68 g/mol, XLogP of 7.20, 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-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-(furan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 50862019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).