2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide

C21H20ClFN2O2S2 — CID 46649581

About 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide

2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide (PubChem CID 46649581) has the molecular formula C21H20ClFN2O2S2 and a molecular weight of 450.99 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide
• PubChem CID: 46649581
• Molecular Formula: C21H20ClFN2O2S2
• Molecular Weight: 450.99 g/mol
• Exact Mass: 450.06
• IUPAC Name: 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide
• SMILES: O=C(Cc1csc(COc2ccc(Cl)cc2)n1)NCCSCc1ccccc1F
• InChI: InChI=1S/C21H20ClFN2O2S2/c22-16-5-7-18(8-6-16)27-12-21-25-17(14-29-21)11-20(26)24-9-10-28-13-15-3-1-2-4-19(15)23/h1-8,14H,9-13H2,(H,24,26)
• InChIKey: ZHJDIRLQIDCSEA-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.99
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide?

The IUPAC name of 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide (CID 46649581) is 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide.

What is the SMILES notation for 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide?

The canonical SMILES for 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide is O=C(Cc1csc(COc2ccc(Cl)cc2)n1)NCCSCc1ccccc1F.

What is the InChIKey of 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide?

The InChIKey is ZHJDIRLQIDCSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O2S2/c22-16-5-7-18(8-6-16)27-12-21-25-17(14-29-21)11-20(26)24-9-10-28-13-15-3-1-2-4-19(15)23/h1-8,14H,9-13H2,(H,24,26).

What are the key properties of 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide?

2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide has a molecular weight of 450.99 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 46649581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).