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

C21H20ClFN2O2S2 — CID 46649581

IUPAC2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide
SMILESO=C(Cc1csc(COc2ccc(Cl)cc2)n1)NCCSCc1ccccc1F
InChIInChI=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)
InChIKeyZHJDIRLQIDCSEA-UHFFFAOYSA-N
MW450.99 g/mol
LogP5.11
Rot. Bonds10

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 Name2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide
PubChem CID46649581
Molecular FormulaC21H20ClFN2O2S2
Molecular Weight450.99 g/mol
Exact Mass450.06
IUPAC Name2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide
SMILESO=C(Cc1csc(COc2ccc(Cl)cc2)n1)NCCSCc1ccccc1F
InChIInChI=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)
InChIKeyZHJDIRLQIDCSEA-UHFFFAOYSA-N
XLogP5.11
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.99
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).