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

C33H30N4O6S — CID 98094407

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

ethyl (2E,5S)-5-(4-methoxyphenyl)-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98094407) has the molecular formula C33H30N4O6S and a molecular weight of 610.69 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(4-methoxyphenyl)-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(4-methoxyphenyl)-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98094407
• Molecular Formula: C33H30N4O6S
• Molecular Weight: 610.69 g/mol
• Exact Mass: 610.19
• IUPAC Name: ethyl (2E,5S)-5-(4-methoxyphenyl)-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCCC3)c(=O)n2[C@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C33H30N4O6S/c1-3-43-32(39)28-29(21-9-5-4-6-10-21)34-33-36(30(28)22-11-14-25(42-2)15-12-22)31(38)27(44-33)20-23-19-24(37(40)41)13-16-26(23)35-17-7-8-18-35/h4-6,9-16,19-20,30H,3,7-8,17-18H2,1-2H3/b27-20+/t30-/m0/s1
• InChIKey: YPLUTGVBWMVEKY-PVPFEYIBSA-N
• XLogP: 4.45
• TPSA: 116.27 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.69
LogP ≤ 5	4.45
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,5S)-5-(4-methoxyphenyl)-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-5-(4-methoxyphenyl)-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98094407) is ethyl (2E,5S)-5-(4-methoxyphenyl)-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-5-(4-methoxyphenyl)-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCCC3)c(=O)n2[C@H]1c1ccc(OC)cc1.

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

The InChIKey is YPLUTGVBWMVEKY-PVPFEYIBSA-N. The full InChI is InChI=1S/C33H30N4O6S/c1-3-43-32(39)28-29(21-9-5-4-6-10-21)34-33-36(30(28)22-11-14-25(42-2)15-12-22)31(38)27(44-33)20-23-19-24(37(40)41)13-16-26(23)35-17-7-8-18-35/h4-6,9-16,19-20,30H,3,7-8,17-18H2,1-2H3/b27-20+/t30-/m0/s1.

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

ethyl (2E,5S)-5-(4-methoxyphenyl)-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 610.69 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(4-methoxyphenyl)-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98094407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).