2-(2-chloro-6-phenylphenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one

C31H20ClN3OS — CID 136594573

About 2-(2-chloro-6-phenylphenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one

2-(2-chloro-6-phenylphenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 136594573) has the molecular formula C31H20ClN3OS and a molecular weight of 518.04 g/mol. Its IUPAC name is 2-(2-chloro-6-phenylphenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-(2-chloro-6-phenylphenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 136594573
• Molecular Formula: C31H20ClN3OS
• Molecular Weight: 518.04 g/mol
• Exact Mass: 517.10
• IUPAC Name: 2-(2-chloro-6-phenylphenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N/c2c(Cl)cccc2-c2ccccc2)SC1=Cc1ccc2nccc(-c3ccccc3)c2c1
• InChI: InChI=1S/C31H20ClN3OS/c32-26-13-7-12-24(22-10-5-2-6-11-22)29(26)34-31-35-30(36)28(37-31)19-20-14-15-27-25(18-20)23(16-17-33-27)21-8-3-1-4-9-21/h1-19H,(H,34,35,36)
• InChIKey: QBCUEDQECGZUKL-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 54.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.04
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-phenylphenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 2-(2-chloro-6-phenylphenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one (CID 136594573) is 2-(2-chloro-6-phenylphenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-(2-chloro-6-phenylphenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for 2-(2-chloro-6-phenylphenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N/c2c(Cl)cccc2-c2ccccc2)SC1=Cc1ccc2nccc(-c3ccccc3)c2c1.

What is the InChIKey of 2-(2-chloro-6-phenylphenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is QBCUEDQECGZUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20ClN3OS/c32-26-13-7-12-24(22-10-5-2-6-11-22)29(26)34-31-35-30(36)28(37-31)19-20-14-15-27-25(18-20)23(16-17-33-27)21-8-3-1-4-9-21/h1-19H,(H,34,35,36).

What are the key properties of 2-(2-chloro-6-phenylphenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one?

2-(2-chloro-6-phenylphenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 518.04 g/mol, XLogP of 8.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-6-phenylphenyl)imino-5-[(4-phenylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 136594573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).