ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-[(3-nitrophenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H31N3O6S — CID 23733601

About ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-[(3-nitrophenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-[(3-nitrophenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 23733601) has the molecular formula C33H31N3O6S and a molecular weight of 597.69 g/mol. Its IUPAC name is ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-[(3-nitrophenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-[(3-nitrophenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 23733601
• Molecular Formula: C33H31N3O6S
• Molecular Weight: 597.69 g/mol
• Exact Mass: 597.19
• IUPAC Name: ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-[(3-nitrophenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cccc([N+](=O)[O-])c3)c(=O)n2C1c1cc(C(C)C)c(OC)cc1C
• InChI: InChI=1S/C33H31N3O6S/c1-6-42-32(38)28-29(22-12-8-7-9-13-22)34-33-35(30(28)25-18-24(19(2)3)26(41-5)15-20(25)4)31(37)27(43-33)17-21-11-10-14-23(16-21)36(39)40/h7-19,30H,6H2,1-5H3
• InChIKey: NJMPTIMOYMMAHM-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 113.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.69
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
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 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-[(3-nitrophenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-[(3-nitrophenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 23733601) is ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-[(3-nitrophenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-[(3-nitrophenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-[(3-nitrophenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cccc([N+](=O)[O-])c3)c(=O)n2C1c1cc(C(C)C)c(OC)cc1C.

What is the InChIKey of ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-[(3-nitrophenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is NJMPTIMOYMMAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O6S/c1-6-42-32(38)28-29(22-12-8-7-9-13-22)34-33-35(30(28)25-18-24(19(2)3)26(41-5)15-20(25)4)31(37)27(43-33)17-21-11-10-14-23(16-21)36(39)40/h7-19,30H,6H2,1-5H3.

What are the key properties of ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-[(3-nitrophenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-[(3-nitrophenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 597.69 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-[(3-nitrophenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 23733601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).