2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide

C18H16F3N3O3S2 — CID 55611638

About 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide

2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide (PubChem CID 55611638) has the molecular formula C18H16F3N3O3S2 and a molecular weight of 443.47 g/mol. Its IUPAC name is 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
• PubChem CID: 55611638
• Molecular Formula: C18H16F3N3O3S2
• Molecular Weight: 443.47 g/mol
• Exact Mass: 443.06
• IUPAC Name: 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
• SMILES: CC(NC(=O)CSCc1cc(=O)n2ccsc2n1)c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C18H16F3N3O3S2/c1-11(12-2-4-14(5-3-12)27-18(19,20)21)22-15(25)10-28-9-13-8-16(26)24-6-7-29-17(24)23-13/h2-8,11H,9-10H2,1H3,(H,22,25)
• InChIKey: FCEUSLXLAISUHS-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.47
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide?

The IUPAC name of 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide (CID 55611638) is 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide.

What is the SMILES notation for 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide?

The canonical SMILES for 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide is CC(NC(=O)CSCc1cc(=O)n2ccsc2n1)c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide?

The InChIKey is FCEUSLXLAISUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3S2/c1-11(12-2-4-14(5-3-12)27-18(19,20)21)22-15(25)10-28-9-13-8-16(26)24-6-7-29-17(24)23-13/h2-8,11H,9-10H2,1H3,(H,22,25).

What are the key properties of 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide?

2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide has a molecular weight of 443.47 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide is sourced from PubChem (CID 55611638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).