(5Z)-2-(azepan-1-yl)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one

C25H28N2O3S — CID 21369741

About (5Z)-2-(azepan-1-yl)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one

(5Z)-2-(azepan-1-yl)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 21369741) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is (5Z)-2-(azepan-1-yl)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-2-(azepan-1-yl)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 21369741
• Molecular Formula: C25H28N2O3S
• Molecular Weight: 436.58 g/mol
• Exact Mass: 436.18
• IUPAC Name: (5Z)-2-(azepan-1-yl)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
• SMILES: COc1cc(/C=C2\SC(N3CCCCCC3)=NC2=O)ccc1OCc1ccc(C)cc1
• InChI: InChI=1S/C25H28N2O3S/c1-18-7-9-19(10-8-18)17-30-21-12-11-20(15-22(21)29-2)16-23-24(28)26-25(31-23)27-13-5-3-4-6-14-27/h7-12,15-16H,3-6,13-14,17H2,1-2H3/b23-16-
• InChIKey: IDVUBHJASDUEPU-KQWNVCNZSA-N
• XLogP: 5.43
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.58
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(azepan-1-yl)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one?

The IUPAC name of (5Z)-2-(azepan-1-yl)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one (CID 21369741) is (5Z)-2-(azepan-1-yl)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one.

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

The canonical SMILES for (5Z)-2-(azepan-1-yl)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one is COc1cc(/C=C2\SC(N3CCCCCC3)=NC2=O)ccc1OCc1ccc(C)cc1.

What is the InChIKey of (5Z)-2-(azepan-1-yl)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one?

The InChIKey is IDVUBHJASDUEPU-KQWNVCNZSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-18-7-9-19(10-8-18)17-30-21-12-11-20(15-22(21)29-2)16-23-24(28)26-25(31-23)27-13-5-3-4-6-14-27/h7-12,15-16H,3-6,13-14,17H2,1-2H3/b23-16-.

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

(5Z)-2-(azepan-1-yl)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 436.58 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(azepan-1-yl)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 21369741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).