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

C33H33N3O6S — CID 126093474

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

ethyl (2E,5S)-2-[[5-(1-adamantyl)-2-hydroxyphenyl]methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126093474) has the molecular formula C33H33N3O6S and a molecular weight of 599.71 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[5-(1-adamantyl)-2-hydroxyphenyl]methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[[5-(1-adamantyl)-2-hydroxyphenyl]methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126093474
• Molecular Formula: C33H33N3O6S
• Molecular Weight: 599.71 g/mol
• Exact Mass: 599.21
• IUPAC Name: ethyl (2E,5S)-2-[[5-(1-adamantyl)-2-hydroxyphenyl]methylidene]-7-methyl-5-(3-nitrophenyl)-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]1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C33H33N3O6S/c1-3-42-31(39)28-18(2)34-32-35(29(28)22-5-4-6-25(13-22)36(40)41)30(38)27(43-32)14-23-12-24(7-8-26(23)37)33-15-19-9-20(16-33)11-21(10-19)17-33/h4-8,12-14,19-21,29,37H,3,9-11,15-17H2,1-2H3/b27-14+/t19?,20?,21?,29-,33?/m0/s1
• InChIKey: AQBVJRDLSZEYDX-QOUGJOIHSA-N
• XLogP: 4.88
• TPSA: 124.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.71
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-2-[[5-(1-adamantyl)-2-hydroxyphenyl]methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126093474) is ethyl (2E,5S)-2-[[5-(1-adamantyl)-2-hydroxyphenyl]methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-2-[[5-(1-adamantyl)-2-hydroxyphenyl]methylidene]-7-methyl-5-(3-nitrophenyl)-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]1c1cccc([N+](=O)[O-])c1.

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

The InChIKey is AQBVJRDLSZEYDX-QOUGJOIHSA-N. The full InChI is InChI=1S/C33H33N3O6S/c1-3-42-31(39)28-18(2)34-32-35(29(28)22-5-4-6-25(13-22)36(40)41)30(38)27(43-32)14-23-12-24(7-8-26(23)37)33-15-19-9-20(16-33)11-21(10-19)17-33/h4-8,12-14,19-21,29,37H,3,9-11,15-17H2,1-2H3/b27-14+/t19?,20?,21?,29-,33?/m0/s1.

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

ethyl (2E,5S)-2-[[5-(1-adamantyl)-2-hydroxyphenyl]methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 599.71 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[[5-(1-adamantyl)-2-hydroxyphenyl]methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126093474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).