ethyl (2Z,5R)-2-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H28N4O9S — CID 124600388

About ethyl (2Z,5R)-2-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124600388) has the molecular formula C32H28N4O9S and a molecular weight of 644.66 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124600388
• Molecular Formula: C32H28N4O9S
• Molecular Weight: 644.66 g/mol
• Exact Mass: 644.16
• IUPAC Name: ethyl (2Z,5R)-2-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-7-methyl-5-(4-methylphenyl)-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-])c(OCC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1
• InChI: InChI=1S/C32H28N4O9S/c1-5-43-26-15-20(9-13-25(26)45-24-14-12-22(35(39)40)17-23(24)36(41)42)16-27-30(37)34-29(21-10-7-18(3)8-11-21)28(31(38)44-6-2)19(4)33-32(34)46-27/h7-17,29H,5-6H2,1-4H3/b27-16-/t29-/m1/s1
• InChIKey: GDKKEPXQLBBTLS-YVBHXKDBSA-N
• XLogP: 5.11
• TPSA: 165.40 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	644.66
LogP ≤ 5	5.11
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 (2Z,5R)-2-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124600388) is ethyl (2Z,5R)-2-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-2-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-7-methyl-5-(4-methylphenyl)-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-])c(OCC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1.

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

The InChIKey is GDKKEPXQLBBTLS-YVBHXKDBSA-N. The full InChI is InChI=1S/C32H28N4O9S/c1-5-43-26-15-20(9-13-25(26)45-24-14-12-22(35(39)40)17-23(24)36(41)42)16-27-30(37)34-29(21-10-7-18(3)8-11-21)28(31(38)44-6-2)19(4)33-32(34)46-27/h7-17,29H,5-6H2,1-4H3/b27-16-/t29-/m1/s1.

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

ethyl (2Z,5R)-2-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 644.66 g/mol, XLogP of 5.11, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124600388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).