ethyl 2-cinnamylidene-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H28N2O5S — CID 4072595

About ethyl 2-cinnamylidene-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 2-cinnamylidene-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4072595) has the molecular formula C28H28N2O5S and a molecular weight of 504.61 g/mol. Its IUPAC name is ethyl 2-cinnamylidene-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-cinnamylidene-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4072595
• Molecular Formula: C28H28N2O5S
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.17
• IUPAC Name: ethyl 2-cinnamylidene-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=CC=Cc3ccccc3)c(=O)n2C1c1cccc(OC)c1OCC
• InChI: InChI=1S/C28H28N2O5S/c1-5-34-25-20(15-11-16-21(25)33-4)24-23(27(32)35-6-2)18(3)29-28-30(24)26(31)22(36-28)17-10-14-19-12-8-7-9-13-19/h7-17,24H,5-6H2,1-4H3
• InChIKey: XKLSKLLLKDOTSE-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cinnamylidene-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 2-cinnamylidene-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4072595) is ethyl 2-cinnamylidene-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 2-cinnamylidene-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 2-cinnamylidene-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=CC=Cc3ccccc3)c(=O)n2C1c1cccc(OC)c1OCC.

What is the InChIKey of ethyl 2-cinnamylidene-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is XKLSKLLLKDOTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5S/c1-5-34-25-20(15-11-16-21(25)33-4)24-23(27(32)35-6-2)18(3)29-28-30(24)26(31)22(36-28)17-10-14-19-12-8-7-9-13-19/h7-17,24H,5-6H2,1-4H3.

What are the key properties of ethyl 2-cinnamylidene-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl 2-cinnamylidene-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 504.61 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-cinnamylidene-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4072595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).