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

C25H25N3O4S — CID 1016427

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

ethyl (5S)-5-[4-(dimethylamino)phenyl]-2-[(3-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 1016427) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is ethyl (5S)-5-[4-(dimethylamino)phenyl]-2-[(3-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-[4-(dimethylamino)phenyl]-2-[(3-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 1016427
• Molecular Formula: C25H25N3O4S
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.16
• IUPAC Name: ethyl (5S)-5-[4-(dimethylamino)phenyl]-2-[(3-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(O)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C25H25N3O4S/c1-5-32-24(31)21-15(2)26-25-28(22(21)17-9-11-18(12-10-17)27(3)4)23(30)20(33-25)14-16-7-6-8-19(29)13-16/h6-14,22,29H,5H2,1-4H3/t22-/m0/s1
• InChIKey: AZEWREFMJXWLIF-QFIPXVFZSA-N
• XLogP: 2.57
• TPSA: 84.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (5S)-5-[4-(dimethylamino)phenyl]-2-[(3-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 1016427) is ethyl (5S)-5-[4-(dimethylamino)phenyl]-2-[(3-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

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

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

The InChIKey is AZEWREFMJXWLIF-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-5-32-24(31)21-15(2)26-25-28(22(21)17-9-11-18(12-10-17)27(3)4)23(30)20(33-25)14-16-7-6-8-19(29)13-16/h6-14,22,29H,5H2,1-4H3/t22-/m0/s1.

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

ethyl (5S)-5-[4-(dimethylamino)phenyl]-2-[(3-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 463.56 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-[4-(dimethylamino)phenyl]-2-[(3-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 1016427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).