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

C31H28N2O4S2 — CID 129445119

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

ethyl (5R)-2-[(3-ethoxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129445119) has the molecular formula C31H28N2O4S2 and a molecular weight of 556.71 g/mol. Its IUPAC name is ethyl (5R)-2-[(3-ethoxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-2-[(3-ethoxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129445119
• Molecular Formula: C31H28N2O4S2
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.15
• IUPAC Name: ethyl (5R)-2-[(3-ethoxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cccc(OCC)c3)c(=O)n2[C@@H]1c1ccc(SC)cc1
• InChI: InChI=1S/C31H28N2O4S2/c1-4-36-23-13-9-10-20(18-23)19-25-29(34)33-28(22-14-16-24(38-3)17-15-22)26(30(35)37-5-2)27(32-31(33)39-25)21-11-7-6-8-12-21/h6-19,28H,4-5H2,1-3H3/t28-/m1/s1
• InChIKey: YEIREWNTNJGADH-MUUNZHRXSA-N
• XLogP: 5.06
• TPSA: 69.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (5R)-2-[(3-ethoxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129445119) is ethyl (5R)-2-[(3-ethoxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5R)-2-[(3-ethoxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cccc(OCC)c3)c(=O)n2[C@@H]1c1ccc(SC)cc1.

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

The InChIKey is YEIREWNTNJGADH-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H28N2O4S2/c1-4-36-23-13-9-10-20(18-23)19-25-29(34)33-28(22-14-16-24(38-3)17-15-22)26(30(35)37-5-2)27(32-31(33)39-25)21-11-7-6-8-12-21/h6-19,28H,4-5H2,1-3H3/t28-/m1/s1.

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

ethyl (5R)-2-[(3-ethoxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 556.71 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-2-[(3-ethoxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129445119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).