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

C39H35N3O7S — CID 126000589

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

ethyl (2Z,5S)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126000589) has the molecular formula C39H35N3O7S and a molecular weight of 689.79 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126000589
• Molecular Formula: C39H35N3O7S
• Molecular Weight: 689.79 g/mol
• Exact Mass: 689.22
• IUPAC Name: ethyl (2Z,5S)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)c(OCc4ccccc4)cc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C39H35N3O7S/c1-5-48-38(44)34-35(27-14-10-7-11-15-27)40-39-41(36(34)28-18-16-26(17-19-28)24(2)3)37(43)33(50-39)21-29-20-31(47-4)32(22-30(29)42(45)46)49-23-25-12-8-6-9-13-25/h6-22,24,36H,5,23H2,1-4H3/b33-21-/t36-/m0/s1
• InChIKey: DXONPJVJOVYEIZ-UBXIJNLVSA-N
• XLogP: 6.55
• TPSA: 122.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.79
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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,5S)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126000589) is ethyl (2Z,5S)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)c(OCc4ccccc4)cc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(C(C)C)cc1.

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

The InChIKey is DXONPJVJOVYEIZ-UBXIJNLVSA-N. The full InChI is InChI=1S/C39H35N3O7S/c1-5-48-38(44)34-35(27-14-10-7-11-15-27)40-39-41(36(34)28-18-16-26(17-19-28)24(2)3)37(43)33(50-39)21-29-20-31(47-4)32(22-30(29)42(45)46)49-23-25-12-8-6-9-13-25/h6-22,24,36H,5,23H2,1-4H3/b33-21-/t36-/m0/s1.

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

ethyl (2Z,5S)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 689.79 g/mol, XLogP of 6.55, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126000589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).