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

C28H29N3O6S — CID 988498

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

ethyl (5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 988498) has the molecular formula C28H29N3O6S and a molecular weight of 535.62 g/mol. Its IUPAC name is ethyl (5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 988498
• Molecular Formula: C28H29N3O6S
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.18
• IUPAC Name: ethyl (5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1
• InChI: InChI=1S/C28H29N3O6S/c1-7-36-27(34)24-16(2)29-28-31(25(24)19-10-13-21(37-17(3)32)22(15-19)35-6)26(33)23(38-28)14-18-8-11-20(12-9-18)30(4)5/h8-15,25H,7H2,1-6H3/t25-/m1/s1
• InChIKey: MLBJQNFFYDSFET-RUZDIDTESA-N
• XLogP: 2.80
• TPSA: 99.43 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl (5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 988498) is ethyl (5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1.

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

The InChIKey is MLBJQNFFYDSFET-RUZDIDTESA-N. The full InChI is InChI=1S/C28H29N3O6S/c1-7-36-27(34)24-16(2)29-28-31(25(24)19-10-13-21(37-17(3)32)22(15-19)35-6)26(33)23(38-28)14-18-8-11-20(12-9-18)30(4)5/h8-15,25H,7H2,1-6H3/t25-/m1/s1.

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

ethyl (5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 535.62 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 988498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).