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

C34H24N4O8S — CID 124601849

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

ethyl (2E,5R)-2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124601849) has the molecular formula C34H24N4O8S and a molecular weight of 648.65 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124601849
• Molecular Formula: C34H24N4O8S
• Molecular Weight: 648.65 g/mol
• Exact Mass: 648.13
• IUPAC Name: ethyl (2E,5R)-2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1
• InChI: InChI=1S/C34H24N4O8S/c1-2-45-33(40)29-30(22-11-5-3-6-12-22)35-34-36(31(29)23-13-7-4-8-14-23)32(39)28(47-34)19-21-10-9-15-25(18-21)46-27-17-16-24(37(41)42)20-26(27)38(43)44/h3-20,31H,2H2,1H3/b28-19+/t31-/m1/s1
• InChIKey: NQHDVTQYGBCMML-URFJJRPFSA-N
• XLogP: 5.54
• TPSA: 156.17 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	648.65
LogP ≤ 5	5.54
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,5R)-2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124601849) is ethyl (2E,5R)-2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1.

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

The InChIKey is NQHDVTQYGBCMML-URFJJRPFSA-N. The full InChI is InChI=1S/C34H24N4O8S/c1-2-45-33(40)29-30(22-11-5-3-6-12-22)35-34-36(31(29)23-13-7-4-8-14-23)32(39)28(47-34)19-21-10-9-15-25(18-21)46-27-17-16-24(37(41)42)20-26(27)38(43)44/h3-20,31H,2H2,1H3/b28-19+/t31-/m1/s1.

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

ethyl (2E,5R)-2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 648.65 g/mol, XLogP of 5.54, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124601849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).