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

C33H31N3O8S — CID 98094187

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

ethyl (2E,5S)-2-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98094187) has the molecular formula C33H31N3O8S and a molecular weight of 629.69 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98094187
• Molecular Formula: C33H31N3O8S
• Molecular Weight: 629.69 g/mol
• Exact Mass: 629.18
• IUPAC Name: ethyl (2E,5S)-2-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-5-(4-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/c3ccc(OCc4ccccc4[N+](=O)[O-])c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C33H31N3O8S/c1-5-42-27-17-21(11-16-26(27)44-19-23-9-7-8-10-25(23)36(39)40)18-28-31(37)35-30(22-12-14-24(41-4)15-13-22)29(32(38)43-6-2)20(3)34-33(35)45-28/h7-18,30H,5-6,19H2,1-4H3/b28-18+/t30-/m0/s1
• InChIKey: IBLNUUBDXWIUJJ-JLHDDXNDSA-N
• XLogP: 4.69
• TPSA: 131.49 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.69
LogP ≤ 5	4.69
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 (2E,5S)-2-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-2-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98094187) is ethyl (2E,5S)-2-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-2-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-5-(4-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/c3ccc(OCc4ccccc4[N+](=O)[O-])c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1.

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

The InChIKey is IBLNUUBDXWIUJJ-JLHDDXNDSA-N. The full InChI is InChI=1S/C33H31N3O8S/c1-5-42-27-17-21(11-16-26(27)44-19-23-9-7-8-10-25(23)36(39)40)18-28-31(37)35-30(22-12-14-24(41-4)15-13-22)29(32(38)43-6-2)20(3)34-33(35)45-28/h7-18,30H,5-6,19H2,1-4H3/b28-18+/t30-/m0/s1.

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

ethyl (2E,5S)-2-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 629.69 g/mol, XLogP of 4.69, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98094187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).