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

C37H30N4O11S — CID 99687897

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

ethyl (2E,5R)-2-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-5-(4-hydroxy-3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 99687897) has the molecular formula C37H30N4O11S and a molecular weight of 738.73 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-5-(4-hydroxy-3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-5-(4-hydroxy-3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 99687897
• Molecular Formula: C37H30N4O11S
• Molecular Weight: 738.73 g/mol
• Exact Mass: 738.16
• IUPAC Name: ethyl (2E,5R)-2-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-5-(4-hydroxy-3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c(OCC)c3)c(=O)n2[C@@H]1c1ccc(O)c(OC)c1
• InChI: InChI=1S/C37H30N4O11S/c1-4-50-30-17-21(11-15-28(30)52-27-16-13-24(40(45)46)20-25(27)41(47)48)18-31-35(43)39-34(23-12-14-26(42)29(19-23)49-3)32(36(44)51-5-2)33(38-37(39)53-31)22-9-7-6-8-10-22/h6-20,34,42H,4-5H2,1-3H3/b31-18+/t34-/m1/s1
• InChIKey: RYMXALFBFUHYKD-LHBBPENESA-N
• XLogP: 5.66
• TPSA: 194.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.73
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-5-(4-hydroxy-3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-2-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-5-(4-hydroxy-3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 99687897) is ethyl (2E,5R)-2-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-5-(4-hydroxy-3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-2-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-5-(4-hydroxy-3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c(OCC)c3)c(=O)n2[C@@H]1c1ccc(O)c(OC)c1.

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

The InChIKey is RYMXALFBFUHYKD-LHBBPENESA-N. The full InChI is InChI=1S/C37H30N4O11S/c1-4-50-30-17-21(11-15-28(30)52-27-16-13-24(40(45)46)20-25(27)41(47)48)18-31-35(43)39-34(23-12-14-26(42)29(19-23)49-3)32(36(44)51-5-2)33(38-37(39)53-31)22-9-7-6-8-10-22/h6-20,34,42H,4-5H2,1-3H3/b31-18+/t34-/m1/s1.

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

ethyl (2E,5R)-2-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-5-(4-hydroxy-3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 738.73 g/mol, XLogP of 5.66, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-5-(4-hydroxy-3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 99687897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).