ethyl (5S)-5-(2,5-dimethoxyphenyl)-2-[(4-methoxy-2-methylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H28N2O6S — CID 1036980

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

ethyl (5S)-5-(2,5-dimethoxyphenyl)-2-[(4-methoxy-2-methylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 1036980) has the molecular formula C27H28N2O6S and a molecular weight of 508.60 g/mol. Its IUPAC name is ethyl (5S)-5-(2,5-dimethoxyphenyl)-2-[(4-methoxy-2-methylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-(2,5-dimethoxyphenyl)-2-[(4-methoxy-2-methylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 1036980
• Molecular Formula: C27H28N2O6S
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.17
• IUPAC Name: ethyl (5S)-5-(2,5-dimethoxyphenyl)-2-[(4-methoxy-2-methylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC)cc3C)c(=O)n2[C@H]1c1cc(OC)ccc1OC
• InChI: InChI=1S/C27H28N2O6S/c1-7-35-26(31)23-16(3)28-27-29(24(23)20-14-19(33-5)10-11-21(20)34-6)25(30)22(36-27)13-17-8-9-18(32-4)12-15(17)2/h8-14,24H,7H2,1-6H3/t24-/m0/s1
• InChIKey: YCCDTYPNRKPNRK-DEOSSOPVSA-N
• XLogP: 3.13
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (5S)-5-(2,5-dimethoxyphenyl)-2-[(4-methoxy-2-methylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 1036980) is ethyl (5S)-5-(2,5-dimethoxyphenyl)-2-[(4-methoxy-2-methylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-5-(2,5-dimethoxyphenyl)-2-[(4-methoxy-2-methylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC)cc3C)c(=O)n2[C@H]1c1cc(OC)ccc1OC.

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

The InChIKey is YCCDTYPNRKPNRK-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H28N2O6S/c1-7-35-26(31)23-16(3)28-27-29(24(23)20-14-19(33-5)10-11-21(20)34-6)25(30)22(36-27)13-17-8-9-18(32-4)12-15(17)2/h8-14,24H,7H2,1-6H3/t24-/m0/s1.

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

ethyl (5S)-5-(2,5-dimethoxyphenyl)-2-[(4-methoxy-2-methylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 508.60 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-(2,5-dimethoxyphenyl)-2-[(4-methoxy-2-methylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 1036980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).