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

C27H26N2O6S — CID 11836941

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

ethyl (2E)-2-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 11836941) has the molecular formula C27H26N2O6S and a molecular weight of 506.58 g/mol. Its IUPAC name is ethyl (2E)-2-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-2-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 11836941
• Molecular Formula: C27H26N2O6S
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.15
• IUPAC Name: ethyl (2E)-2-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)OC)cc3)c(=O)n2C1c1ccc(C)cc1
• InChI: InChI=1S/C27H26N2O6S/c1-5-34-26(32)23-17(3)28-27-29(24(23)19-10-6-16(2)7-11-19)25(31)21(36-27)14-18-8-12-20(13-9-18)35-15-22(30)33-4/h6-14,24H,5,15H2,1-4H3/b21-14+
• InChIKey: FAUPKXWBCBEVSZ-KGENOOAVSA-N
• XLogP: 2.66
• TPSA: 96.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2E)-2-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 11836941) is ethyl (2E)-2-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E)-2-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)OC)cc3)c(=O)n2C1c1ccc(C)cc1.

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

The InChIKey is FAUPKXWBCBEVSZ-KGENOOAVSA-N. The full InChI is InChI=1S/C27H26N2O6S/c1-5-34-26(32)23-17(3)28-27-29(24(23)19-10-6-16(2)7-11-19)25(31)21(36-27)14-18-8-12-20(13-9-18)35-15-22(30)33-4/h6-14,24H,5,15H2,1-4H3/b21-14+.

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

ethyl (2E)-2-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 506.58 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 11836941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).