2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide

C22H19F3N2O2S3 — CID 16579317

About 2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide

2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 16579317) has the molecular formula C22H19F3N2O2S3 and a molecular weight of 496.60 g/mol. Its IUPAC name is 2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
• PubChem CID: 16579317
• Molecular Formula: C22H19F3N2O2S3
• Molecular Weight: 496.60 g/mol
• Exact Mass: 496.06
• IUPAC Name: 2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
• SMILES: O=C(COc1ccc(C2SCCS2)cc1)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1
• InChI: InChI=1S/C22H19F3N2O2S3/c23-22(24,25)16-3-1-2-14(10-16)11-18-12-26-21(32-18)27-19(28)13-29-17-6-4-15(5-7-17)20-30-8-9-31-20/h1-7,10,12,20H,8-9,11,13H2,(H,26,27,28)
• InChIKey: SHEWXSORUWANCT-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.60
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide?

The IUPAC name of 2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide (CID 16579317) is 2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for 2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for 2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide is O=C(COc1ccc(C2SCCS2)cc1)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1.

What is the InChIKey of 2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide?

The InChIKey is SHEWXSORUWANCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O2S3/c23-22(24,25)16-3-1-2-14(10-16)11-18-12-26-21(32-18)27-19(28)13-29-17-6-4-15(5-7-17)20-30-8-9-31-20/h1-7,10,12,20H,8-9,11,13H2,(H,26,27,28).

What are the key properties of 2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide?

2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 496.60 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 16579317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).