ethyl (2E,5S)-2-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C40H39N3O7S — CID 126039254

About ethyl (2E,5S)-2-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126039254) has the molecular formula C40H39N3O7S and a molecular weight of 705.83 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126039254
• Molecular Formula: C40H39N3O7S
• Molecular Weight: 705.83 g/mol
• Exact Mass: 705.25
• IUPAC Name: ethyl (2E,5S)-2-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccc(-c5ccccc5)cc4)c3C)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1
• InChI: InChI=1S/C40H39N3O7S/c1-7-48-33-21-29(16-19-32(33)50-23-35(44)47-6)37-36(39(46)49-8-2)25(4)41-40-43(37)38(45)34(51-40)22-30-20-24(3)42(26(30)5)31-17-14-28(15-18-31)27-12-10-9-11-13-27/h9-22,37H,7-8,23H2,1-6H3/b34-22+/t37-/m0/s1
• InChIKey: DOFKJXWLJIDODH-WBRJKWTCSA-N
• XLogP: 5.82
• TPSA: 110.35 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.83
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-2-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126039254) is ethyl (2E,5S)-2-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-2-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-2-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccc(-c5ccccc5)cc4)c3C)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1.

What is the InChIKey of ethyl (2E,5S)-2-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is DOFKJXWLJIDODH-WBRJKWTCSA-N. The full InChI is InChI=1S/C40H39N3O7S/c1-7-48-33-21-29(16-19-32(33)50-23-35(44)47-6)37-36(39(46)49-8-2)25(4)41-40-43(37)38(45)34(51-40)22-30-20-24(3)42(26(30)5)31-17-14-28(15-18-31)27-12-10-9-11-13-27/h9-22,37H,7-8,23H2,1-6H3/b34-22+/t37-/m0/s1.

What are the key properties of ethyl (2E,5S)-2-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5S)-2-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 705.83 g/mol, XLogP of 5.82, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126039254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).