ethyl (5R)-5-(2-methoxyphenyl)-7-methyl-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H28N4O6S — CID 129442699

About ethyl (5R)-5-(2-methoxyphenyl)-7-methyl-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5R)-5-(2-methoxyphenyl)-7-methyl-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129442699) has the molecular formula C28H28N4O6S and a molecular weight of 548.62 g/mol. Its IUPAC name is ethyl (5R)-5-(2-methoxyphenyl)-7-methyl-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-5-(2-methoxyphenyl)-7-methyl-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129442699
• Molecular Formula: C28H28N4O6S
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.17
• IUPAC Name: ethyl (5R)-5-(2-methoxyphenyl)-7-methyl-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CCCC3)c(=O)n2[C@@H]1c1ccccc1OC
• InChI: InChI=1S/C28H28N4O6S/c1-4-38-27(34)24-17(2)29-28-31(25(24)20-9-5-6-10-22(20)37-3)26(33)23(39-28)16-18-15-19(32(35)36)11-12-21(18)30-13-7-8-14-30/h5-6,9-12,15-16,25H,4,7-8,13-14H2,1-3H3/t25-/m1/s1
• InChIKey: INVCIVFDODDMKV-RUZDIDTESA-N
• XLogP: 3.32
• TPSA: 116.27 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	3.32
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 (5R)-5-(2-methoxyphenyl)-7-methyl-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5R)-5-(2-methoxyphenyl)-7-methyl-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129442699) is ethyl (5R)-5-(2-methoxyphenyl)-7-methyl-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5R)-5-(2-methoxyphenyl)-7-methyl-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cc([N+](=O)[O-])ccc3N3CCCC3)c(=O)n2[C@@H]1c1ccccc1OC.

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

The InChIKey is INVCIVFDODDMKV-RUZDIDTESA-N. The full InChI is InChI=1S/C28H28N4O6S/c1-4-38-27(34)24-17(2)29-28-31(25(24)20-9-5-6-10-22(20)37-3)26(33)23(39-28)16-18-15-19(32(35)36)11-12-21(18)30-13-7-8-14-30/h5-6,9-12,15-16,25H,4,7-8,13-14H2,1-3H3/t25-/m1/s1.

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

ethyl (5R)-5-(2-methoxyphenyl)-7-methyl-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 548.62 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-5-(2-methoxyphenyl)-7-methyl-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129442699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).