(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

C32H40N4O3S — CID 50869863

About (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

(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 (PubChem CID 50869863) has the molecular formula C32H40N4O3S and a molecular weight of 560.76 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 50869863
• Molecular Formula: C32H40N4O3S
• Molecular Weight: 560.76 g/mol
• Exact Mass: 560.28
• IUPAC Name: (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
• SMILES: CCCN1c2cc(OC)c(/C=C3/S/C(=N\c4ccc(N5CCOCC5)cc4)N(CC)C3=O)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C32H40N4O3S/c1-7-13-36-27-20-28(38-6)23(18-26(27)22(3)21-32(36,4)5)19-29-30(37)35(8-2)31(40-29)33-24-9-11-25(12-10-24)34-14-16-39-17-15-34/h9-12,18-21H,7-8,13-17H2,1-6H3/b29-19+,33-31-
• InChIKey: FIEDQEQAVLUAEV-BKGREXSKSA-N
• XLogP: 6.57
• TPSA: 57.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.76
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-ethyl-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCCN1c2cc(OC)c(/C=C3/S/C(=N\c4ccc(N5CCOCC5)cc4)N(CC)C3=O)cc2C(C)=CC1(C)C.

What is the InChIKey of (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?

The InChIKey is FIEDQEQAVLUAEV-BKGREXSKSA-N. The full InChI is InChI=1S/C32H40N4O3S/c1-7-13-36-27-20-28(38-6)23(18-26(27)22(3)21-32(36,4)5)19-29-30(37)35(8-2)31(40-29)33-24-9-11-25(12-10-24)34-14-16-39-17-15-34/h9-12,18-21H,7-8,13-17H2,1-6H3/b29-19+,33-31-.

What are the key properties of (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?

(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 has a molecular weight of 560.76 g/mol, XLogP of 6.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 50869863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).