2-bromo-N-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl]acetamide

C24H26BrFN4O2S — CID 22350983

About 2-bromo-N-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl]acetamide

2-bromo-N-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl]acetamide (PubChem CID 22350983) has the molecular formula C24H26BrFN4O2S and a molecular weight of 533.47 g/mol. Its IUPAC name is 2-bromo-N-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl]acetamide.

Molecular Properties

• Compound Name: 2-bromo-N-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl]acetamide
• PubChem CID: 22350983
• Molecular Formula: C24H26BrFN4O2S
• Molecular Weight: 533.47 g/mol
• Exact Mass: 532.09
• IUPAC Name: 2-bromo-N-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl]acetamide
• SMILES: O=C(CBr)NCCCn1c(-c2ccc(N3CCOCC3)cc2)cs/c1=N\c1ccc(F)cc1
• InChI: InChI=1S/C24H26BrFN4O2S/c25-16-23(31)27-10-1-11-30-22(17-33-24(30)28-20-6-4-19(26)5-7-20)18-2-8-21(9-3-18)29-12-14-32-15-13-29/h2-9,17H,1,10-16H2,(H,27,31)/b28-24-
• InChIKey: UQGPZYYUQRPONK-COOPMVRXSA-N
• XLogP: 4.33
• TPSA: 58.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.47
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl]acetamide?

The IUPAC name of 2-bromo-N-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl]acetamide (CID 22350983) is 2-bromo-N-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl]acetamide.

What is the SMILES notation for 2-bromo-N-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl]acetamide?

The canonical SMILES for 2-bromo-N-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl]acetamide is O=C(CBr)NCCCn1c(-c2ccc(N3CCOCC3)cc2)cs/c1=N\c1ccc(F)cc1.

What is the InChIKey of 2-bromo-N-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl]acetamide?

The InChIKey is UQGPZYYUQRPONK-COOPMVRXSA-N. The full InChI is InChI=1S/C24H26BrFN4O2S/c25-16-23(31)27-10-1-11-30-22(17-33-24(30)28-20-6-4-19(26)5-7-20)18-2-8-21(9-3-18)29-12-14-32-15-13-29/h2-9,17H,1,10-16H2,(H,27,31)/b28-24-.

What are the key properties of 2-bromo-N-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl]acetamide?

2-bromo-N-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl]acetamide has a molecular weight of 533.47 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[3-[2-(4-fluorophenyl)imino-4-(4-morpholin-4-ylphenyl)-1,3-thiazol-3-yl]propyl]acetamide is sourced from PubChem (CID 22350983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).