ethyl (2E,5R)-5-(4-methylsulfanylphenyl)-3-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H33N3O5S2 — CID 126158040

About ethyl (2E,5R)-5-(4-methylsulfanylphenyl)-3-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-5-(4-methylsulfanylphenyl)-3-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126158040) has the molecular formula C35H33N3O5S2 and a molecular weight of 639.80 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(4-methylsulfanylphenyl)-3-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-5-(4-methylsulfanylphenyl)-3-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126158040
• Molecular Formula: C35H33N3O5S2
• Molecular Weight: 639.80 g/mol
• Exact Mass: 639.19
• IUPAC Name: ethyl (2E,5R)-5-(4-methylsulfanylphenyl)-3-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)cc3)c(=O)n2[C@@H]1c1ccc(SC)cc1
• InChI: InChI=1S/C35H33N3O5S2/c1-3-42-34(41)30-31(24-9-5-4-6-10-24)36-35-38(32(30)25-13-17-27(44-2)18-14-25)33(40)28(45-35)21-23-11-15-26(16-12-23)43-22-29(39)37-19-7-8-20-37/h4-6,9-18,21,32H,3,7-8,19-20,22H2,1-2H3/b28-21+/t32-/m1/s1
• InChIKey: DAZZANQJHTXBBM-YISBGNHJSA-N
• XLogP: 4.66
• TPSA: 90.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.80
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-5-(4-methylsulfanylphenyl)-3-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-5-(4-methylsulfanylphenyl)-3-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126158040) is ethyl (2E,5R)-5-(4-methylsulfanylphenyl)-3-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5R)-5-(4-methylsulfanylphenyl)-3-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-5-(4-methylsulfanylphenyl)-3-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCCC4)cc3)c(=O)n2[C@@H]1c1ccc(SC)cc1.

What is the InChIKey of ethyl (2E,5R)-5-(4-methylsulfanylphenyl)-3-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is DAZZANQJHTXBBM-YISBGNHJSA-N. The full InChI is InChI=1S/C35H33N3O5S2/c1-3-42-34(41)30-31(24-9-5-4-6-10-24)36-35-38(32(30)25-13-17-27(44-2)18-14-25)33(40)28(45-35)21-23-11-15-26(16-12-23)43-22-29(39)37-19-7-8-20-37/h4-6,9-18,21,32H,3,7-8,19-20,22H2,1-2H3/b28-21+/t32-/m1/s1.

What are the key properties of ethyl (2E,5R)-5-(4-methylsulfanylphenyl)-3-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5R)-5-(4-methylsulfanylphenyl)-3-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 639.80 g/mol, XLogP of 4.66, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(4-methylsulfanylphenyl)-3-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126158040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).