4-[[(5E)-4-oxo-2-phenylimino-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid

C34H37N3O3S — CID 50862746

About 4-[[(5E)-4-oxo-2-phenylimino-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid

4-[[(5E)-4-oxo-2-phenylimino-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid (PubChem CID 50862746) has the molecular formula C34H37N3O3S and a molecular weight of 567.76 g/mol. Its IUPAC name is 4-[[(5E)-4-oxo-2-phenylimino-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(5E)-4-oxo-2-phenylimino-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid
• PubChem CID: 50862746
• Molecular Formula: C34H37N3O3S
• Molecular Weight: 567.76 g/mol
• Exact Mass: 567.26
• IUPAC Name: 4-[[(5E)-4-oxo-2-phenylimino-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid
• SMILES: CCCN1c2cc(C)c(/C=C3/S/C(=N\c4ccccc4)N(Cc4ccc(C(=O)O)cc4)C3=O)cc2C(C)CC1(C)C
• InChI: InChI=1S/C34H37N3O3S/c1-6-16-37-29-17-22(2)26(18-28(29)23(3)20-34(37,4)5)19-30-31(38)36(21-24-12-14-25(15-13-24)32(39)40)33(41-30)35-27-10-8-7-9-11-27/h7-15,17-19,23H,6,16,20-21H2,1-5H3,(H,39,40)/b30-19+,35-33-
• InChIKey: RVEWIUOVDIMFIY-NEUGOIOMSA-N
• XLogP: 8.00
• TPSA: 73.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.76
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 4-[[(5E)-4-oxo-2-phenylimino-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid?

The IUPAC name of 4-[[(5E)-4-oxo-2-phenylimino-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid (CID 50862746) is 4-[[(5E)-4-oxo-2-phenylimino-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid.

What is the SMILES notation for 4-[[(5E)-4-oxo-2-phenylimino-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[(5E)-4-oxo-2-phenylimino-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid is CCCN1c2cc(C)c(/C=C3/S/C(=N\c4ccccc4)N(Cc4ccc(C(=O)O)cc4)C3=O)cc2C(C)CC1(C)C.

What is the InChIKey of 4-[[(5E)-4-oxo-2-phenylimino-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid?

The InChIKey is RVEWIUOVDIMFIY-NEUGOIOMSA-N. The full InChI is InChI=1S/C34H37N3O3S/c1-6-16-37-29-17-22(2)26(18-28(29)23(3)20-34(37,4)5)19-30-31(38)36(21-24-12-14-25(15-13-24)32(39)40)33(41-30)35-27-10-8-7-9-11-27/h7-15,17-19,23H,6,16,20-21H2,1-5H3,(H,39,40)/b30-19+,35-33-.

What are the key properties of 4-[[(5E)-4-oxo-2-phenylimino-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid?

4-[[(5E)-4-oxo-2-phenylimino-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid has a molecular weight of 567.76 g/mol, XLogP of 8.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(5E)-4-oxo-2-phenylimino-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 50862746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).