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

C33H31N3O7S — CID 126190624

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

ethyl (2E,5R)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126190624) has the molecular formula C33H31N3O7S and a molecular weight of 613.69 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126190624
• Molecular Formula: C33H31N3O7S
• Molecular Weight: 613.69 g/mol
• Exact Mass: 613.19
• IUPAC Name: ethyl (2E,5R)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C33H31N3O7S/c1-5-41-27-16-23(13-15-26(27)43-19-22-10-8-7-9-11-22)17-28-31(37)35-30(24-14-12-20(3)25(18-24)36(39)40)29(32(38)42-6-2)21(4)34-33(35)44-28/h7-18,30H,5-6,19H2,1-4H3/b28-17+/t30-/m1/s1
• InChIKey: WNDCMSWRYHTHCA-ITNPZBTBSA-N
• XLogP: 4.99
• TPSA: 122.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.69
LogP ≤ 5	4.99
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 (2E,5R)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126190624) is ethyl (2E,5R)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1.

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

The InChIKey is WNDCMSWRYHTHCA-ITNPZBTBSA-N. The full InChI is InChI=1S/C33H31N3O7S/c1-5-41-27-16-23(13-15-26(27)43-19-22-10-8-7-9-11-22)17-28-31(37)35-30(24-14-12-20(3)25(18-24)36(39)40)29(32(38)42-6-2)21(4)34-33(35)44-28/h7-18,30H,5-6,19H2,1-4H3/b28-17+/t30-/m1/s1.

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

ethyl (2E,5R)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 613.69 g/mol, XLogP of 4.99, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126190624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).