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

C29H26BrN3O3S — CID 98053912

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

ethyl (2E,5R)-2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98053912) has the molecular formula C29H26BrN3O3S and a molecular weight of 576.52 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98053912
• Molecular Formula: C29H26BrN3O3S
• Molecular Weight: 576.52 g/mol
• Exact Mass: 575.09
• IUPAC Name: ethyl (2E,5R)-2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccc(Br)cc4)c3C)c(=O)n2[C@@H]1c1ccccc1
• InChI: InChI=1S/C29H26BrN3O3S/c1-5-36-28(35)25-18(3)31-29-33(26(25)20-9-7-6-8-10-20)27(34)24(37-29)16-21-15-17(2)32(19(21)4)23-13-11-22(30)12-14-23/h6-16,26H,5H2,1-4H3/b24-16+/t26-/m1/s1
• InChIKey: GRPZVFHUOKACQP-OCEWKHMESA-N
• XLogP: 4.97
• TPSA: 65.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.52
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98053912) is ethyl (2E,5R)-2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccc(Br)cc4)c3C)c(=O)n2[C@@H]1c1ccccc1.

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

The InChIKey is GRPZVFHUOKACQP-OCEWKHMESA-N. The full InChI is InChI=1S/C29H26BrN3O3S/c1-5-36-28(35)25-18(3)31-29-33(26(25)20-9-7-6-8-10-20)27(34)24(37-29)16-21-15-17(2)32(19(21)4)23-13-11-22(30)12-14-23/h6-16,26H,5H2,1-4H3/b24-16+/t26-/m1/s1.

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

ethyl (2E,5R)-2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 576.52 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98053912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).