ethyl (2Z,5R)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H25N3O8S — CID 2251669

About ethyl (2Z,5R)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2251669) has the molecular formula C26H25N3O8S and a molecular weight of 539.57 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2251669
• Molecular Formula: C26H25N3O8S
• Molecular Weight: 539.57 g/mol
• Exact Mass: 539.14
• IUPAC Name: ethyl (2Z,5R)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@@H]1c1cccc(OC)c1
• InChI: InChI=1S/C26H25N3O8S/c1-6-37-25(31)22-14(2)27-26-28(23(22)15-8-7-9-17(10-15)34-3)24(30)21(38-26)12-16-11-19(35-4)20(36-5)13-18(16)29(32)33/h7-13,23H,6H2,1-5H3/b21-12-/t23-/m1/s1
• InChIKey: IQGZIZLMPLMLHB-VVOOWDFBSA-N
• XLogP: 2.73
• TPSA: 131.49 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.57
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 (2Z,5R)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2251669) is ethyl (2Z,5R)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@@H]1c1cccc(OC)c1.

What is the InChIKey of ethyl (2Z,5R)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is IQGZIZLMPLMLHB-VVOOWDFBSA-N. The full InChI is InChI=1S/C26H25N3O8S/c1-6-37-25(31)22-14(2)27-26-28(23(22)15-8-7-9-17(10-15)34-3)24(30)21(38-26)12-16-11-19(35-4)20(36-5)13-18(16)29(32)33/h7-13,23H,6H2,1-5H3/b21-12-/t23-/m1/s1.

What are the key properties of ethyl (2Z,5R)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 539.57 g/mol, XLogP of 2.73, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2251669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).