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

C18H14ClFN2OS2 — CID 16899973

IUPAC2-[2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-fluorophenyl)acetamide
SMILESO=C(Cc1csc(SCc2ccc(Cl)cc2)n1)Nc1cccc(F)c1
InChIInChI=1S/C18H14ClFN2OS2/c19-13-6-4-12(5-7-13)10-24-18-22-16(11-25-18)9-17(23)21-15-3-1-2-14(20)8-15/h1-8,11H,9-10H2,(H,21,23)
InChIKeyBSOYWSYTTIGPEK-UHFFFAOYSA-N
MW392.91 g/mol
LogP5.41
Rot. Bonds6

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

2-[2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 16899973) has the molecular formula C18H14ClFN2OS2 and a molecular weight of 392.91 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-fluorophenyl)acetamide
PubChem CID16899973
Molecular FormulaC18H14ClFN2OS2
Molecular Weight392.91 g/mol
Exact Mass392.02
IUPAC Name2-[2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-fluorophenyl)acetamide
SMILESO=C(Cc1csc(SCc2ccc(Cl)cc2)n1)Nc1cccc(F)c1
InChIInChI=1S/C18H14ClFN2OS2/c19-13-6-4-12(5-7-13)10-24-18-22-16(11-25-18)9-17(23)21-15-3-1-2-14(20)8-15/h1-8,11H,9-10H2,(H,21,23)
InChIKeyBSOYWSYTTIGPEK-UHFFFAOYSA-N
XLogP5.41
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.91
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-fluorophenyl)acetamide (CID 16899973) is 2-[2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-fluorophenyl)acetamide is O=C(Cc1csc(SCc2ccc(Cl)cc2)n1)Nc1cccc(F)c1.
What is the InChIKey of 2-[2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-fluorophenyl)acetamide?
The InChIKey is BSOYWSYTTIGPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2OS2/c19-13-6-4-12(5-7-13)10-24-18-22-16(11-25-18)9-17(23)21-15-3-1-2-14(20)8-15/h1-8,11H,9-10H2,(H,21,23).
What are the key properties of 2-[2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-fluorophenyl)acetamide?
2-[2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 392.91 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 16899973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).