ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C24H24N4O3S — CID 124635279

About ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124635279) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124635279
• Molecular Formula: C24H24N4O3S
• Molecular Weight: 448.55 g/mol
• Exact Mass: 448.16
• IUPAC Name: ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C24H24N4O3S/c1-5-31-23(30)20-15(2)26-24-28(21(20)17-6-8-18(9-7-17)27(3)4)22(29)19(32-24)14-16-10-12-25-13-11-16/h6-14,21H,5H2,1-4H3/b19-14-/t21-/m0/s1
• InChIKey: VAIQKVMGGMOFJZ-PHJXOXRPSA-N
• XLogP: 2.26
• TPSA: 76.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.55
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124635279) is ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1.

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

The InChIKey is VAIQKVMGGMOFJZ-PHJXOXRPSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-5-31-23(30)20-15(2)26-24-28(21(20)17-6-8-18(9-7-17)27(3)4)22(29)19(32-24)14-16-10-12-25-13-11-16/h6-14,21H,5H2,1-4H3/b19-14-/t21-/m0/s1.

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

ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 448.55 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124635279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).