ethyl (2Z,5R)-5-[4-(dimethylamino)phenyl]-2-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C37H36N4O3S — CID 124543631

About ethyl (2Z,5R)-5-[4-(dimethylamino)phenyl]-2-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-5-[4-(dimethylamino)phenyl]-2-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124543631) has the molecular formula C37H36N4O3S and a molecular weight of 616.79 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-[4-(dimethylamino)phenyl]-2-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-5-[4-(dimethylamino)phenyl]-2-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124543631
• Molecular Formula: C37H36N4O3S
• Molecular Weight: 616.79 g/mol
• Exact Mass: 616.25
• IUPAC Name: ethyl (2Z,5R)-5-[4-(dimethylamino)phenyl]-2-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-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(N(C)C)cc1
• InChI: InChI=1S/C37H36N4O3S/c1-7-44-36(43)33-24(3)38-37-41(34(33)28-15-17-30(18-16-28)39(5)6)35(42)32(45-37)22-29-21-23(2)40(25(29)4)31-19-13-27(14-20-31)26-11-9-8-10-12-26/h8-22,34H,7H2,1-6H3/b32-22-/t34-/m1/s1
• InChIKey: DKZJVDGMXZVQRB-VILXJFMTSA-N
• XLogP: 5.94
• TPSA: 68.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.79
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5R)-5-[4-(dimethylamino)phenyl]-2-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124543631) is ethyl (2Z,5R)-5-[4-(dimethylamino)phenyl]-2-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-5-[4-(dimethylamino)phenyl]-2-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-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(N(C)C)cc1.

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

The InChIKey is DKZJVDGMXZVQRB-VILXJFMTSA-N. The full InChI is InChI=1S/C37H36N4O3S/c1-7-44-36(43)33-24(3)38-37-41(34(33)28-15-17-30(18-16-28)39(5)6)35(42)32(45-37)22-29-21-23(2)40(25(29)4)31-19-13-27(14-20-31)26-11-9-8-10-12-26/h8-22,34H,7H2,1-6H3/b32-22-/t34-/m1/s1.

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

ethyl (2Z,5R)-5-[4-(dimethylamino)phenyl]-2-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 616.79 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-[4-(dimethylamino)phenyl]-2-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124543631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).