ethyl (2E,5R)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H33N5O5S — CID 11945295

About ethyl (2E,5R)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 11945295) has the molecular formula C30H33N5O5S and a molecular weight of 575.69 g/mol. Its IUPAC name is ethyl (2E,5R)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 11945295
• Molecular Formula: C30H33N5O5S
• Molecular Weight: 575.69 g/mol
• Exact Mass: 575.22
• IUPAC Name: ethyl (2E,5R)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCCCC3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C30H33N5O5S/c1-5-40-29(37)26-19(2)31-30-34(27(26)20-9-11-22(12-10-20)32(3)4)28(36)25(41-30)18-21-17-23(35(38)39)13-14-24(21)33-15-7-6-8-16-33/h9-14,17-18,27H,5-8,15-16H2,1-4H3/b25-18+/t27-/m1/s1
• InChIKey: DNQFFPJGGLVIMK-NTWBUQQASA-N
• XLogP: 3.76
• TPSA: 110.28 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.69
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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,5R)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 11945295) is ethyl (2E,5R)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5R)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCCCC3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1.

What is the InChIKey of ethyl (2E,5R)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is DNQFFPJGGLVIMK-NTWBUQQASA-N. The full InChI is InChI=1S/C30H33N5O5S/c1-5-40-29(37)26-19(2)31-30-34(27(26)20-9-11-22(12-10-20)32(3)4)28(36)25(41-30)18-21-17-23(35(38)39)13-14-24(21)33-15-7-6-8-16-33/h9-14,17-18,27H,5-8,15-16H2,1-4H3/b25-18+/t27-/m1/s1.

What are the key properties of ethyl (2E,5R)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5R)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 575.69 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 11945295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).