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

C29H28ClN3OS — CID 50858938

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

(5E)-5-[(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 50858938) has the molecular formula C29H28ClN3OS and a molecular weight of 502.08 g/mol. Its IUPAC name is (5E)-5-[(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 50858938
• Molecular Formula: C29H28ClN3OS
• Molecular Weight: 502.08 g/mol
• Exact Mass: 501.16
• IUPAC Name: (5E)-5-[(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: CC1CC(C)(C)N(C)c2cc(Cl)c(/C=C3/S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)cc21
• InChI: InChI=1S/C29H28ClN3OS/c1-19-18-29(2,3)32(4)25-17-24(30)20(15-23(19)25)16-26-27(34)33(22-13-9-6-10-14-22)28(35-26)31-21-11-7-5-8-12-21/h5-17,19H,18H2,1-4H3/b26-16+,31-28-
• InChIKey: UPXFNLZRPZLULA-HSJZEISMSA-N
• XLogP: 7.87
• TPSA: 35.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.08
LogP ≤ 5	7.87
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-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (CID 50858938) is (5E)-5-[(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is CC1CC(C)(C)N(C)c2cc(Cl)c(/C=C3/S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)cc21.

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

The InChIKey is UPXFNLZRPZLULA-HSJZEISMSA-N. The full InChI is InChI=1S/C29H28ClN3OS/c1-19-18-29(2,3)32(4)25-17-24(30)20(15-23(19)25)16-26-27(34)33(22-13-9-6-10-14-22)28(35-26)31-21-11-7-5-8-12-21/h5-17,19H,18H2,1-4H3/b26-16+,31-28-.

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

(5E)-5-[(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 502.08 g/mol, XLogP of 7.87, 3 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-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 50858938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).