ethyl 2-[[3-(2-amino-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H29N3O5S — CID 3983771

About ethyl 2-[[3-(2-amino-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 2-[[3-(2-amino-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3983771) has the molecular formula C28H29N3O5S and a molecular weight of 519.62 g/mol. Its IUPAC name is ethyl 2-[[3-(2-amino-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[3-(2-amino-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3983771
• Molecular Formula: C28H29N3O5S
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.18
• IUPAC Name: ethyl 2-[[3-(2-amino-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(OCC(N)=O)c3)c(=O)n2C1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C28H29N3O5S/c1-5-35-27(34)24-17(4)30-28-31(25(24)20-11-9-19(10-12-20)16(2)3)26(33)22(37-28)14-18-7-6-8-21(13-18)36-15-23(29)32/h6-14,16,25H,5,15H2,1-4H3,(H2,29,32)
• InChIKey: IBOHZKHXCJRVRL-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 112.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(2-amino-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 2-[[3-(2-amino-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3983771) is ethyl 2-[[3-(2-amino-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 2-[[3-(2-amino-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 2-[[3-(2-amino-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(OCC(N)=O)c3)c(=O)n2C1c1ccc(C(C)C)cc1.

What is the InChIKey of ethyl 2-[[3-(2-amino-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is IBOHZKHXCJRVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5S/c1-5-35-27(34)24-17(4)30-28-31(25(24)20-11-9-19(10-12-20)16(2)3)26(33)22(37-28)14-18-7-6-8-21(13-18)36-15-23(29)32/h6-14,16,25H,5,15H2,1-4H3,(H2,29,32).

What are the key properties of ethyl 2-[[3-(2-amino-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl 2-[[3-(2-amino-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 519.62 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-(2-amino-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3983771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).