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

C37H30N4O8S — CID 126002848

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

ethyl (2E,5S)-2-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126002848) has the molecular formula C37H30N4O8S and a molecular weight of 690.73 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[2-(2,4-dinitrophenoxy)phenyl]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 (2E,5S)-2-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126002848
• Molecular Formula: C37H30N4O8S
• Molecular Weight: 690.73 g/mol
• Exact Mass: 690.18
• IUPAC Name: ethyl (2E,5S)-2-[[2-(2,4-dinitrophenoxy)phenyl]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/c3ccccc3Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C37H30N4O8S/c1-4-48-36(43)32-33(24-10-6-5-7-11-24)38-37-39(34(32)25-16-14-23(15-17-25)22(2)3)35(42)31(50-37)20-26-12-8-9-13-29(26)49-30-19-18-27(40(44)45)21-28(30)41(46)47/h5-22,34H,4H2,1-3H3/b31-20+/t34-/m0/s1
• InChIKey: LQZQMXFHAQOWRE-IYCJABBDSA-N
• XLogP: 6.67
• TPSA: 156.17 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	690.73
LogP ≤ 5	6.67
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-[[2-(2,4-dinitrophenoxy)phenyl]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 (2E,5S)-2-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126002848) is ethyl (2E,5S)-2-[[2-(2,4-dinitrophenoxy)phenyl]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 (2E,5S)-2-[[2-(2,4-dinitrophenoxy)phenyl]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 (2E,5S)-2-[[2-(2,4-dinitrophenoxy)phenyl]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/c3ccccc3Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(C(C)C)cc1.

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

The InChIKey is LQZQMXFHAQOWRE-IYCJABBDSA-N. The full InChI is InChI=1S/C37H30N4O8S/c1-4-48-36(43)32-33(24-10-6-5-7-11-24)38-37-39(34(32)25-16-14-23(15-17-25)22(2)3)35(42)31(50-37)20-26-12-8-9-13-29(26)49-30-19-18-27(40(44)45)21-28(30)41(46)47/h5-22,34H,4H2,1-3H3/b31-20+/t34-/m0/s1.

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

ethyl (2E,5S)-2-[[2-(2,4-dinitrophenoxy)phenyl]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 690.73 g/mol, XLogP of 6.67, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[[2-(2,4-dinitrophenoxy)phenyl]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 126002848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).