ethyl (2Z)-2-benzylidene-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H24N2O5S — CID 6107780

About ethyl (2Z)-2-benzylidene-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z)-2-benzylidene-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6107780) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is ethyl (2Z)-2-benzylidene-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-benzylidene-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6107780
• Molecular Formula: C25H24N2O5S
• Molecular Weight: 464.54 g/mol
• Exact Mass: 464.14
• IUPAC Name: ethyl (2Z)-2-benzylidene-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2C1c1ccc(OC)cc1OC
• InChI: InChI=1S/C25H24N2O5S/c1-5-32-24(29)21-15(2)26-25-27(22(21)18-12-11-17(30-3)14-19(18)31-4)23(28)20(33-25)13-16-9-7-6-8-10-16/h6-14,22H,5H2,1-4H3/b20-13-
• InChIKey: JKXGENOHXAOETO-MOSHPQCFSA-N
• XLogP: 2.82
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.54
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-benzylidene-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z)-2-benzylidene-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6107780) is ethyl (2Z)-2-benzylidene-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z)-2-benzylidene-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z)-2-benzylidene-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3)c(=O)n2C1c1ccc(OC)cc1OC.

What is the InChIKey of ethyl (2Z)-2-benzylidene-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is JKXGENOHXAOETO-MOSHPQCFSA-N. The full InChI is InChI=1S/C25H24N2O5S/c1-5-32-24(29)21-15(2)26-25-27(22(21)18-12-11-17(30-3)14-19(18)31-4)23(28)20(33-25)13-16-9-7-6-8-10-16/h6-14,22H,5H2,1-4H3/b20-13-.

What are the key properties of ethyl (2Z)-2-benzylidene-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z)-2-benzylidene-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 464.54 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-benzylidene-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6107780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).