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

C44H47N3O6S — CID 126015236

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

ethyl (2E,5R)-2-[[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126015236) has the molecular formula C44H47N3O6S and a molecular weight of 745.94 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126015236
• Molecular Formula: C44H47N3O6S
• Molecular Weight: 745.94 g/mol
• Exact Mass: 745.32
• IUPAC Name: ethyl (2E,5R)-2-[[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]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)Nc4ccc(C56CC7CC(CC(C7)C5)C6)cc4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1
• InChI: InChI=1S/C44H47N3O6S/c1-5-51-36-20-28(21-37-41(49)47-40(32-10-7-26(3)8-11-32)39(42(50)52-6-2)27(4)45-43(47)54-37)9-16-35(36)53-25-38(48)46-34-14-12-33(13-15-34)44-22-29-17-30(23-44)19-31(18-29)24-44/h7-16,20-21,29-31,40H,5-6,17-19,22-25H2,1-4H3,(H,46,48)/b37-21+/t29?,30?,31?,40-,44?/m1/s1
• InChIKey: ZEWQGFFABUENII-OXDPHFPHSA-N
• XLogP: 6.99
• TPSA: 108.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.94
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-2-[[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126015236) is ethyl (2E,5R)-2-[[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]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,5R)-2-[[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-2-[[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]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)Nc4ccc(C56CC7CC(CC(C7)C5)C6)cc4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1.

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

The InChIKey is ZEWQGFFABUENII-OXDPHFPHSA-N. The full InChI is InChI=1S/C44H47N3O6S/c1-5-51-36-20-28(21-37-41(49)47-40(32-10-7-26(3)8-11-32)39(42(50)52-6-2)27(4)45-43(47)54-37)9-16-35(36)53-25-38(48)46-34-14-12-33(13-15-34)44-22-29-17-30(23-44)19-31(18-29)24-44/h7-16,20-21,29-31,40H,5-6,17-19,22-25H2,1-4H3,(H,46,48)/b37-21+/t29?,30?,31?,40-,44?/m1/s1.

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

ethyl (2E,5R)-2-[[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 745.94 g/mol, XLogP of 6.99, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126015236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).