(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one

C24H26BrN3O4S — CID 17045388

About (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one

(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one (PubChem CID 17045388) has the molecular formula C24H26BrN3O4S and a molecular weight of 532.46 g/mol. Its IUPAC name is (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one
• PubChem CID: 17045388
• Molecular Formula: C24H26BrN3O4S
• Molecular Weight: 532.46 g/mol
• Exact Mass: 531.08
• IUPAC Name: (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one
• SMILES: COc1cc(/C=C2/SC(N3CCN(CCO)CC3)=NC2=O)ccc1OCc1ccc(Br)cc1
• InChI: InChI=1S/C24H26BrN3O4S/c1-31-21-14-18(4-7-20(21)32-16-17-2-5-19(25)6-3-17)15-22-23(30)26-24(33-22)28-10-8-27(9-11-28)12-13-29/h2-7,14-15,29H,8-13,16H2,1H3/b22-15+
• InChIKey: XOCCASMFKBTRLC-PXLXIMEGSA-N
• XLogP: 3.62
• TPSA: 74.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.46
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one?

The IUPAC name of (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one (CID 17045388) is (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one.

What is the SMILES notation for (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one?

The canonical SMILES for (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one is COc1cc(/C=C2/SC(N3CCN(CCO)CC3)=NC2=O)ccc1OCc1ccc(Br)cc1.

What is the InChIKey of (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one?

The InChIKey is XOCCASMFKBTRLC-PXLXIMEGSA-N. The full InChI is InChI=1S/C24H26BrN3O4S/c1-31-21-14-18(4-7-20(21)32-16-17-2-5-19(25)6-3-17)15-22-23(30)26-24(33-22)28-10-8-27(9-11-28)12-13-29/h2-7,14-15,29H,8-13,16H2,1H3/b22-15+.

What are the key properties of (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one?

(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one has a molecular weight of 532.46 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 17045388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).