(5Z)-2-(3-chlorophenyl)imino-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one

C24H24ClN3OS — CID 136831833

About (5Z)-2-(3-chlorophenyl)imino-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(3-chlorophenyl)imino-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 136831833) has the molecular formula C24H24ClN3OS and a molecular weight of 438.00 g/mol. Its IUPAC name is (5Z)-2-(3-chlorophenyl)imino-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(3-chlorophenyl)imino-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 136831833
• Molecular Formula: C24H24ClN3OS
• Molecular Weight: 438.00 g/mol
• Exact Mass: 437.13
• IUPAC Name: (5Z)-2-(3-chlorophenyl)imino-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CCN1c2ccc(/C=C3\S/C(=N/c4cccc(Cl)c4)NC3=O)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C24H24ClN3OS/c1-5-28-20-10-9-16(11-19(20)15(2)14-24(28,3)4)12-21-22(29)27-23(30-21)26-18-8-6-7-17(25)13-18/h6-14H,5H2,1-4H3,(H,26,27,29)/b21-12-
• InChIKey: RFDODCQHQRFRCK-MTJSOVHGSA-N
• XLogP: 6.25
• TPSA: 44.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.00
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
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 (5Z)-2-(3-chlorophenyl)imino-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-2-(3-chlorophenyl)imino-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one (CID 136831833) is (5Z)-2-(3-chlorophenyl)imino-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-2-(3-chlorophenyl)imino-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-2-(3-chlorophenyl)imino-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one is CCN1c2ccc(/C=C3\S/C(=N/c4cccc(Cl)c4)NC3=O)cc2C(C)=CC1(C)C.

What is the InChIKey of (5Z)-2-(3-chlorophenyl)imino-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is RFDODCQHQRFRCK-MTJSOVHGSA-N. The full InChI is InChI=1S/C24H24ClN3OS/c1-5-28-20-10-9-16(11-19(20)15(2)14-24(28,3)4)12-21-22(29)27-23(30-21)26-18-8-6-7-17(25)13-18/h6-14H,5H2,1-4H3,(H,26,27,29)/b21-12-.

What are the key properties of (5Z)-2-(3-chlorophenyl)imino-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

(5Z)-2-(3-chlorophenyl)imino-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 438.00 g/mol, XLogP of 6.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(3-chlorophenyl)imino-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 136831833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).