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

C30H28ClN3O4S — CID 2286072

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

ethyl (2E,5R)-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2286072) has the molecular formula C30H28ClN3O4S and a molecular weight of 562.09 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2286072
• Molecular Formula: C30H28ClN3O4S
• Molecular Weight: 562.09 g/mol
• Exact Mass: 561.15
• IUPAC Name: ethyl (2E,5R)-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-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/c3cc(C)n(-c4ccc(Cl)cc4)c3C)c(=O)n2[C@@H]1c1ccccc1OC
• InChI: InChI=1S/C30H28ClN3O4S/c1-6-38-29(36)26-18(3)32-30-34(27(26)23-9-7-8-10-24(23)37-5)28(35)25(39-30)16-20-15-17(2)33(19(20)4)22-13-11-21(31)12-14-22/h7-16,27H,6H2,1-5H3/b25-16+/t27-/m1/s1
• InChIKey: FKAYUKLALPFOJN-QTTRZTASSA-N
• XLogP: 4.87
• TPSA: 74.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.09
LogP ≤ 5	4.87
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 (2E,5R)-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2286072) is ethyl (2E,5R)-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5R)-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-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/c3cc(C)n(-c4ccc(Cl)cc4)c3C)c(=O)n2[C@@H]1c1ccccc1OC.

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

The InChIKey is FKAYUKLALPFOJN-QTTRZTASSA-N. The full InChI is InChI=1S/C30H28ClN3O4S/c1-6-38-29(36)26-18(3)32-30-34(27(26)23-9-7-8-10-24(23)37-5)28(35)25(39-30)16-20-15-17(2)33(19(20)4)22-13-11-21(31)12-14-22/h7-16,27H,6H2,1-5H3/b25-16+/t27-/m1/s1.

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

ethyl (2E,5R)-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 562.09 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2286072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).