ethyl (5S)-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H32N4O7S — CID 129442805

About ethyl (5S)-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-5-(3-ethoxy-4-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 129442805) has the molecular formula C30H32N4O7S and a molecular weight of 592.67 g/mol. Its IUPAC name is ethyl (5S)-5-(3-ethoxy-4-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 (5S)-5-(3-ethoxy-4-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: 129442805
• Molecular Formula: C30H32N4O7S
• Molecular Weight: 592.67 g/mol
• Exact Mass: 592.20
• IUPAC Name: ethyl (5S)-5-(3-ethoxy-4-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]1c1ccc(OC)c(OCC)c1
• InChI: InChI=1S/C30H32N4O7S/c1-5-40-24-16-19(9-12-23(24)39-4)27-26(29(36)41-6-2)18(3)31-30-33(27)28(35)25(42-30)17-20-15-21(34(37)38)10-11-22(20)32-13-7-8-14-32/h9-12,15-17,27H,5-8,13-14H2,1-4H3/t27-/m0/s1
• InChIKey: JEGGGDGUVAJTJD-MHZLTWQESA-N
• XLogP: 3.71
• TPSA: 125.50 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.67
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 (5S)-5-(3-ethoxy-4-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 (5S)-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129442805) is ethyl (5S)-5-(3-ethoxy-4-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 (5S)-5-(3-ethoxy-4-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 (5S)-5-(3-ethoxy-4-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]1c1ccc(OC)c(OCC)c1.

What is the InChIKey of ethyl (5S)-5-(3-ethoxy-4-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 JEGGGDGUVAJTJD-MHZLTWQESA-N. The full InChI is InChI=1S/C30H32N4O7S/c1-5-40-24-16-19(9-12-23(24)39-4)27-26(29(36)41-6-2)18(3)31-30-33(27)28(35)25(42-30)17-20-15-21(34(37)38)10-11-22(20)32-13-7-8-14-32/h9-12,15-17,27H,5-8,13-14H2,1-4H3/t27-/m0/s1.

What are the key properties of ethyl (5S)-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5S)-5-(3-ethoxy-4-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 592.67 g/mol, XLogP of 3.71, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-(3-ethoxy-4-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 129442805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).