(5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-4-one

C31H30ClN3OS — CID 50865208

About (5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-4-one

(5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 50865208) has the molecular formula C31H30ClN3OS and a molecular weight of 528.12 g/mol. Its IUPAC name is (5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 50865208
• Molecular Formula: C31H30ClN3OS
• Molecular Weight: 528.12 g/mol
• Exact Mass: 527.18
• IUPAC Name: (5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: CC1=CC(C)(C)N(C)c2cc(Cl)c(/C=C3/S/C(=N\c4ccccc4)N(CCc4ccccc4)C3=O)cc21
• InChI: InChI=1S/C31H30ClN3OS/c1-21-20-31(2,3)34(4)27-19-26(32)23(17-25(21)27)18-28-29(36)35(16-15-22-11-7-5-8-12-22)30(37-28)33-24-13-9-6-10-14-24/h5-14,17-20H,15-16H2,1-4H3/b28-18+,33-30-
• InChIKey: ZWSAJCBQDJDUGT-WMGVAAGXSA-N
• XLogP: 7.82
• TPSA: 35.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.12
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-4-one (CID 50865208) is (5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-4-one is CC1=CC(C)(C)N(C)c2cc(Cl)c(/C=C3/S/C(=N\c4ccccc4)N(CCc4ccccc4)C3=O)cc21.

What is the InChIKey of (5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is ZWSAJCBQDJDUGT-WMGVAAGXSA-N. The full InChI is InChI=1S/C31H30ClN3OS/c1-21-20-31(2,3)34(4)27-19-26(32)23(17-25(21)27)18-28-29(36)35(16-15-22-11-7-5-8-12-22)30(37-28)33-24-13-9-6-10-14-24/h5-14,17-20H,15-16H2,1-4H3/b28-18+,33-30-.

What are the key properties of (5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-4-one?

(5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 528.12 g/mol, XLogP of 7.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 50865208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).