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

C28H31N3O6S — CID 986854

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

ethyl (5R)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 986854) has the molecular formula C28H31N3O6S and a molecular weight of 537.64 g/mol. Its IUPAC name is ethyl (5R)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 986854
• Molecular Formula: C28H31N3O6S
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.19
• IUPAC Name: ethyl (5R)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC)c(OC)c3OC)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C28H31N3O6S/c1-8-37-27(33)22-16(2)29-28-31(23(22)17-9-12-19(13-10-17)30(3)4)26(32)21(38-28)15-18-11-14-20(34-5)25(36-7)24(18)35-6/h9-15,23H,8H2,1-7H3/t23-/m1/s1
• InChIKey: WISRDYRPLKAWCE-HSZRJFAPSA-N
• XLogP: 2.89
• TPSA: 91.59 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl (5R)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 986854) is ethyl (5R)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5R)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC)c(OC)c3OC)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1.

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

The InChIKey is WISRDYRPLKAWCE-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H31N3O6S/c1-8-37-27(33)22-16(2)29-28-31(23(22)17-9-12-19(13-10-17)30(3)4)26(32)21(38-28)15-18-11-14-20(34-5)25(36-7)24(18)35-6/h9-15,23H,8H2,1-7H3/t23-/m1/s1.

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

ethyl (5R)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 537.64 g/mol, XLogP of 2.89, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 986854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).