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

C30H24N4O9S — CID 5286986

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

ethyl (2E)-2-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5286986) has the molecular formula C30H24N4O9S and a molecular weight of 616.61 g/mol. Its IUPAC name is ethyl (2E)-2-[[4-(2,4-dinitrophenoxy)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)-2-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5286986
• Molecular Formula: C30H24N4O9S
• Molecular Weight: 616.61 g/mol
• Exact Mass: 616.13
• IUPAC Name: ethyl (2E)-2-[[4-(2,4-dinitrophenoxy)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(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)c(=O)n2C1c1ccc(OC)cc1
• InChI: InChI=1S/C30H24N4O9S/c1-4-42-29(36)26-17(2)31-30-32(27(26)19-7-12-21(41-3)13-8-19)28(35)25(44-30)15-18-5-10-22(11-6-18)43-24-14-9-20(33(37)38)16-23(24)34(39)40/h5-16,27H,4H2,1-3H3/b25-15+
• InChIKey: ZHKHYCCEVOIRRU-MFKUBSTISA-N
• XLogP: 4.42
• TPSA: 165.40 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.61
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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)-2-[[4-(2,4-dinitrophenoxy)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)-2-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5286986) is ethyl (2E)-2-[[4-(2,4-dinitrophenoxy)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)-2-[[4-(2,4-dinitrophenoxy)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)-2-[[4-(2,4-dinitrophenoxy)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(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)c(=O)n2C1c1ccc(OC)cc1.

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

The InChIKey is ZHKHYCCEVOIRRU-MFKUBSTISA-N. The full InChI is InChI=1S/C30H24N4O9S/c1-4-42-29(36)26-17(2)31-30-32(27(26)19-7-12-21(41-3)13-8-19)28(35)25(44-30)15-18-5-10-22(11-6-18)43-24-14-9-20(33(37)38)16-23(24)34(39)40/h5-16,27H,4H2,1-3H3/b25-15+.

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

ethyl (2E)-2-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 616.61 g/mol, XLogP of 4.42, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5286986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).