ethyl (2E,5R)-2-[[5-(1-adamantyl)-2-hydroxyphenyl]methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H33ClN2O4S — CID 126094277

About ethyl (2E,5R)-2-[[5-(1-adamantyl)-2-hydroxyphenyl]methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-2-[[5-(1-adamantyl)-2-hydroxyphenyl]methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126094277) has the molecular formula C33H33ClN2O4S and a molecular weight of 589.16 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[5-(1-adamantyl)-2-hydroxyphenyl]methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[[5-(1-adamantyl)-2-hydroxyphenyl]methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126094277
• Molecular Formula: C33H33ClN2O4S
• Molecular Weight: 589.16 g/mol
• Exact Mass: 588.18
• IUPAC Name: ethyl (2E,5R)-2-[[5-(1-adamantyl)-2-hydroxyphenyl]methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C45CC6CC(CC(C6)C4)C5)ccc3O)c(=O)n2[C@H]1c1ccccc1Cl
• InChI: InChI=1S/C33H33ClN2O4S/c1-3-40-31(39)28-18(2)35-32-36(29(28)24-6-4-5-7-25(24)34)30(38)27(41-32)14-22-13-23(8-9-26(22)37)33-15-19-10-20(16-33)12-21(11-19)17-33/h4-9,13-14,19-21,29,37H,3,10-12,15-17H2,1-2H3/b27-14+/t19?,20?,21?,29-,33?/m0/s1
• InChIKey: VAIJOXYADSZIBW-QOUGJOIHSA-N
• XLogP: 5.63
• TPSA: 80.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.16
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-2-[[5-(1-adamantyl)-2-hydroxyphenyl]methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126094277) is ethyl (2E,5R)-2-[[5-(1-adamantyl)-2-hydroxyphenyl]methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5R)-2-[[5-(1-adamantyl)-2-hydroxyphenyl]methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-2-[[5-(1-adamantyl)-2-hydroxyphenyl]methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C45CC6CC(CC(C6)C4)C5)ccc3O)c(=O)n2[C@H]1c1ccccc1Cl.

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

The InChIKey is VAIJOXYADSZIBW-QOUGJOIHSA-N. The full InChI is InChI=1S/C33H33ClN2O4S/c1-3-40-31(39)28-18(2)35-32-36(29(28)24-6-4-5-7-25(24)34)30(38)27(41-32)14-22-13-23(8-9-26(22)37)33-15-19-10-20(16-33)12-21(11-19)17-33/h4-9,13-14,19-21,29,37H,3,10-12,15-17H2,1-2H3/b27-14+/t19?,20?,21?,29-,33?/m0/s1.

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

ethyl (2E,5R)-2-[[5-(1-adamantyl)-2-hydroxyphenyl]methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 589.16 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[[5-(1-adamantyl)-2-hydroxyphenyl]methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126094277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).