ethyl (5S)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7-phenyl-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H28F3N3O3S — CID 98204306

About ethyl (5S)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7-phenyl-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7-phenyl-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98204306) has the molecular formula C28H28F3N3O3S and a molecular weight of 543.61 g/mol. Its IUPAC name is ethyl (5S)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7-phenyl-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7-phenyl-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98204306
• Molecular Formula: C28H28F3N3O3S
• Molecular Weight: 543.61 g/mol
• Exact Mass: 543.18
• IUPAC Name: ethyl (5S)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7-phenyl-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(CC(=O)N[C@@H](C)CC)N2[C@H]1c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C28H28F3N3O3S/c1-4-17(3)32-22(35)15-21-16-38-27-33-24(18-9-7-6-8-10-18)23(26(36)37-5-2)25(34(21)27)19-11-13-20(14-12-19)28(29,30)31/h6-14,16-17,25H,4-5,15H2,1-3H3,(H,32,35)/t17-,25-/m0/s1
• InChIKey: BADVYHXNDDFJFP-GKVSMKOHSA-N
• XLogP: 6.29
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.61
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7-phenyl-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5S)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7-phenyl-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98204306) is ethyl (5S)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7-phenyl-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5S)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7-phenyl-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5S)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7-phenyl-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(CC(=O)N[C@@H](C)CC)N2[C@H]1c1ccc(C(F)(F)F)cc1.

What is the InChIKey of ethyl (5S)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7-phenyl-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is BADVYHXNDDFJFP-GKVSMKOHSA-N. The full InChI is InChI=1S/C28H28F3N3O3S/c1-4-17(3)32-22(35)15-21-16-38-27-33-24(18-9-7-6-8-10-18)23(26(36)37-5-2)25(34(21)27)19-11-13-20(14-12-19)28(29,30)31/h6-14,16-17,25H,4-5,15H2,1-3H3,(H,32,35)/t17-,25-/m0/s1.

What are the key properties of ethyl (5S)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7-phenyl-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5S)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7-phenyl-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 543.61 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-3-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7-phenyl-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98204306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).