6-(2-amino-2-phenylethyl)-8-(2-chlorophenyl)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione

C27H20ClF4N3O2S — CID 22716560

About 6-(2-amino-2-phenylethyl)-8-(2-chlorophenyl)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione

6-(2-amino-2-phenylethyl)-8-(2-chlorophenyl)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione (PubChem CID 22716560) has the molecular formula C27H20ClF4N3O2S and a molecular weight of 561.99 g/mol. Its IUPAC name is 6-(2-amino-2-phenylethyl)-8-(2-chlorophenyl)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione.

Molecular Properties

• Compound Name: 6-(2-amino-2-phenylethyl)-8-(2-chlorophenyl)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione
• PubChem CID: 22716560
• Molecular Formula: C27H20ClF4N3O2S
• Molecular Weight: 561.99 g/mol
• Exact Mass: 561.09
• IUPAC Name: 6-(2-amino-2-phenylethyl)-8-(2-chlorophenyl)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione
• SMILES: NC(Cn1c(=O)c(-c2ccccc2Cl)c2n(c1=O)C(c1c(F)cccc1C(F)(F)F)CS2)c1ccccc1
• InChI: InChI=1S/C27H20ClF4N3O2S/c28-18-11-5-4-9-16(18)22-24(36)34(13-20(33)15-7-2-1-3-8-15)26(37)35-21(14-38-25(22)35)23-17(27(30,31)32)10-6-12-19(23)29/h1-12,20-21H,13-14,33H2
• InChIKey: YKZYXXKZDLJAQX-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 70.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.99
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-2-phenylethyl)-8-(2-chlorophenyl)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione?

The IUPAC name of 6-(2-amino-2-phenylethyl)-8-(2-chlorophenyl)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione (CID 22716560) is 6-(2-amino-2-phenylethyl)-8-(2-chlorophenyl)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione.

What is the SMILES notation for 6-(2-amino-2-phenylethyl)-8-(2-chlorophenyl)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione?

The canonical SMILES for 6-(2-amino-2-phenylethyl)-8-(2-chlorophenyl)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione is NC(Cn1c(=O)c(-c2ccccc2Cl)c2n(c1=O)C(c1c(F)cccc1C(F)(F)F)CS2)c1ccccc1.

What is the InChIKey of 6-(2-amino-2-phenylethyl)-8-(2-chlorophenyl)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione?

The InChIKey is YKZYXXKZDLJAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF4N3O2S/c28-18-11-5-4-9-16(18)22-24(36)34(13-20(33)15-7-2-1-3-8-15)26(37)35-21(14-38-25(22)35)23-17(27(30,31)32)10-6-12-19(23)29/h1-12,20-21H,13-14,33H2.

What are the key properties of 6-(2-amino-2-phenylethyl)-8-(2-chlorophenyl)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione?

6-(2-amino-2-phenylethyl)-8-(2-chlorophenyl)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione has a molecular weight of 561.99 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-amino-2-phenylethyl)-8-(2-chlorophenyl)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione is sourced from PubChem (CID 22716560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).