ethyl (5R)-5-(4-chlorophenyl)-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H22ClF3N2O4S — CID 129420669

About ethyl (5R)-5-(4-chlorophenyl)-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5R)-5-(4-chlorophenyl)-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129420669) has the molecular formula C30H22ClF3N2O4S and a molecular weight of 599.03 g/mol. Its IUPAC name is ethyl (5R)-5-(4-chlorophenyl)-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-5-(4-chlorophenyl)-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129420669
• Molecular Formula: C30H22ClF3N2O4S
• Molecular Weight: 599.03 g/mol
• Exact Mass: 598.09
• IUPAC Name: ethyl (5R)-5-(4-chlorophenyl)-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C(F)(F)F)N=c2sc(=Cc3ccc(OCc4ccccc4)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C30H22ClF3N2O4S/c1-2-39-28(38)24-25(20-10-12-21(31)13-11-20)36-27(37)23(41-29(36)35-26(24)30(32,33)34)16-18-8-14-22(15-9-18)40-17-19-6-4-3-5-7-19/h3-16,25H,2,17H2,1H3/t25-/m1/s1
• InChIKey: IEKAAZARUDDIIP-RUZDIDTESA-N
• XLogP: 5.57
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.03
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-(4-chlorophenyl)-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5R)-5-(4-chlorophenyl)-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129420669) is ethyl (5R)-5-(4-chlorophenyl)-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5R)-5-(4-chlorophenyl)-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5R)-5-(4-chlorophenyl)-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C(F)(F)F)N=c2sc(=Cc3ccc(OCc4ccccc4)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1.

What is the InChIKey of ethyl (5R)-5-(4-chlorophenyl)-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is IEKAAZARUDDIIP-RUZDIDTESA-N. The full InChI is InChI=1S/C30H22ClF3N2O4S/c1-2-39-28(38)24-25(20-10-12-21(31)13-11-20)36-27(37)23(41-29(36)35-26(24)30(32,33)34)16-18-8-14-22(15-9-18)40-17-19-6-4-3-5-7-19/h3-16,25H,2,17H2,1H3/t25-/m1/s1.

What are the key properties of ethyl (5R)-5-(4-chlorophenyl)-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5R)-5-(4-chlorophenyl)-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 599.03 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-5-(4-chlorophenyl)-3-oxo-2-[(4-phenylmethoxyphenyl)methylidene]-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129420669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).