(5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one

C31H37ClN4O2S — CID 50869125

About (5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 50869125) has the molecular formula C31H37ClN4O2S and a molecular weight of 565.18 g/mol. Its IUPAC name is (5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 50869125
• Molecular Formula: C31H37ClN4O2S
• Molecular Weight: 565.18 g/mol
• Exact Mass: 564.23
• IUPAC Name: (5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCCN1c2cc(Cl)c(/C=C3/S/C(=N\c4ccc(N5CCOCC5)cc4)N(CC)C3=O)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C31H37ClN4O2S/c1-6-12-36-27-19-26(32)22(17-25(27)21(3)20-31(36,4)5)18-28-29(37)35(7-2)30(39-28)33-23-8-10-24(11-9-23)34-13-15-38-16-14-34/h8-11,17-20H,6-7,12-16H2,1-5H3/b28-18+,33-30-
• InChIKey: OTQDSHVUFBDWOO-WMGVAAGXSA-N
• XLogP: 7.21
• TPSA: 48.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.18
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one (CID 50869125) is (5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one is CCCN1c2cc(Cl)c(/C=C3/S/C(=N\c4ccc(N5CCOCC5)cc4)N(CC)C3=O)cc2C(C)=CC1(C)C.

What is the InChIKey of (5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is OTQDSHVUFBDWOO-WMGVAAGXSA-N. The full InChI is InChI=1S/C31H37ClN4O2S/c1-6-12-36-27-19-26(32)22(17-25(27)21(3)20-31(36,4)5)18-28-29(37)35(7-2)30(39-28)33-23-8-10-24(11-9-23)34-13-15-38-16-14-34/h8-11,17-20H,6-7,12-16H2,1-5H3/b28-18+,33-30-.

What are the key properties of (5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one?

(5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 565.18 g/mol, XLogP of 7.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-3-ethyl-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 50869125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).