(5Z)-3-butyl-2-butylimino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

C26H32N2O2S — CID 6528513

About (5Z)-3-butyl-2-butylimino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

(5Z)-3-butyl-2-butylimino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 6528513) has the molecular formula C26H32N2O2S and a molecular weight of 436.62 g/mol. Its IUPAC name is (5Z)-3-butyl-2-butylimino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-butyl-2-butylimino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 6528513
• Molecular Formula: C26H32N2O2S
• Molecular Weight: 436.62 g/mol
• Exact Mass: 436.22
• IUPAC Name: (5Z)-3-butyl-2-butylimino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CCCC/N=C1\S/C(=C\c2ccccc2OCc2ccc(C)cc2)C(=O)N1CCCC
• InChI: InChI=1S/C26H32N2O2S/c1-4-6-16-27-26-28(17-7-5-2)25(29)24(31-26)18-22-10-8-9-11-23(22)30-19-21-14-12-20(3)13-15-21/h8-15,18H,4-7,16-17,19H2,1-3H3/b24-18-,27-26-
• InChIKey: IZKUGANWQBTSIT-DZNDYGJHSA-N
• XLogP: 6.45
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.62
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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)-3-butyl-2-butylimino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-butyl-2-butylimino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (CID 6528513) is (5Z)-3-butyl-2-butylimino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-butyl-2-butylimino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-butyl-2-butylimino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is CCCC/N=C1\S/C(=C\c2ccccc2OCc2ccc(C)cc2)C(=O)N1CCCC.

What is the InChIKey of (5Z)-3-butyl-2-butylimino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is IZKUGANWQBTSIT-DZNDYGJHSA-N. The full InChI is InChI=1S/C26H32N2O2S/c1-4-6-16-27-26-28(17-7-5-2)25(29)24(31-26)18-22-10-8-9-11-23(22)30-19-21-14-12-20(3)13-15-21/h8-15,18H,4-7,16-17,19H2,1-3H3/b24-18-,27-26-.

What are the key properties of (5Z)-3-butyl-2-butylimino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

(5Z)-3-butyl-2-butylimino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 436.62 g/mol, XLogP of 6.45, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-butyl-2-butylimino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 6528513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).