propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H33N3O8S — CID 126054816

About propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126054816) has the molecular formula C34H33N3O8S and a molecular weight of 643.72 g/mol. Its IUPAC name is propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126054816
• Molecular Formula: C34H33N3O8S
• Molecular Weight: 643.72 g/mol
• Exact Mass: 643.20
• IUPAC Name: propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc(OC)c(OCc5ccccc5)cc4[N+](=O)[O-])c(=O)n32)cc1
• InChI: InChI=1S/C34H33N3O8S/c1-6-43-25-14-12-23(13-15-25)31-30(33(39)45-20(2)3)21(4)35-34-36(31)32(38)29(46-34)17-24-16-27(42-5)28(18-26(24)37(40)41)44-19-22-10-8-7-9-11-22/h7-18,20,31H,6,19H2,1-5H3/b29-17+/t31-/m1/s1
• InChIKey: WJKUBKLXGRIKOH-SELCLYCASA-N
• XLogP: 5.08
• TPSA: 131.49 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	643.72
LogP ≤ 5	5.08
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 propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126054816) is propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc(OC)c(OCc5ccccc5)cc4[N+](=O)[O-])c(=O)n32)cc1.

What is the InChIKey of propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is WJKUBKLXGRIKOH-SELCLYCASA-N. The full InChI is InChI=1S/C34H33N3O8S/c1-6-43-25-14-12-23(13-15-25)31-30(33(39)45-20(2)3)21(4)35-34-36(31)32(38)29(46-34)17-24-16-27(42-5)28(18-26(24)37(40)41)44-19-22-10-8-7-9-11-22/h7-18,20,31H,6,19H2,1-5H3/b29-17+/t31-/m1/s1.

What are the key properties of propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 643.72 g/mol, XLogP of 5.08, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2E,5R)-5-(4-ethoxyphenyl)-2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126054816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).