2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

C18H12ClF3N2O2S — CID 27371624

IUPAC2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1ncc(-c2cccc(Cl)c2)o1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H12ClF3N2O2S/c19-12-5-3-4-11(8-12)15-9-23-17(26-15)27-10-16(25)24-14-7-2-1-6-13(14)18(20,21)22/h1-9H,10H2,(H,24,25)
InChIKeyZKNJHPWRALMTDI-UHFFFAOYSA-N
MW412.82 g/mol
LogP5.74
Rot. Bonds5

About 2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 27371624) has the molecular formula C18H12ClF3N2O2S and a molecular weight of 412.82 g/mol. Its IUPAC name is 2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID27371624
Molecular FormulaC18H12ClF3N2O2S
Molecular Weight412.82 g/mol
Exact Mass412.03
IUPAC Name2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1ncc(-c2cccc(Cl)c2)o1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H12ClF3N2O2S/c19-12-5-3-4-11(8-12)15-9-23-17(26-15)27-10-16(25)24-14-7-2-1-6-13(14)18(20,21)22/h1-9H,10H2,(H,24,25)
InChIKeyZKNJHPWRALMTDI-UHFFFAOYSA-N
XLogP5.74
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.82
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 27371624) is 2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(CSc1ncc(-c2cccc(Cl)c2)o1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is ZKNJHPWRALMTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N2O2S/c19-12-5-3-4-11(8-12)15-9-23-17(26-15)27-10-16(25)24-14-7-2-1-6-13(14)18(20,21)22/h1-9H,10H2,(H,24,25).
What are the key properties of 2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 412.82 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 27371624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).