ethyl (2Z,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H32BrN3O5S — CID 124531507

About ethyl (2Z,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124531507) has the molecular formula C29H32BrN3O5S and a molecular weight of 614.56 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124531507
• Molecular Formula: C29H32BrN3O5S
• Molecular Weight: 614.56 g/mol
• Exact Mass: 613.12
• IUPAC Name: ethyl (2Z,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(N(C)C)c(Br)c3)c2=O)=N1
• InChI: InChI=1S/C29H32BrN3O5S/c1-7-9-21-25(28(35)38-8-2)26(19-16-18(36-5)11-13-23(19)37-6)33-27(34)24(39-29(33)31-21)15-17-10-12-22(32(3)4)20(30)14-17/h10-16,26H,7-9H2,1-6H3/b24-15-/t26-/m0/s1
• InChIKey: FXPRRWXBPHYILE-RISWYLRJSA-N
• XLogP: 4.42
• TPSA: 82.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.56
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124531507) is ethyl (2Z,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(N(C)C)c(Br)c3)c2=O)=N1.

What is the InChIKey of ethyl (2Z,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is FXPRRWXBPHYILE-RISWYLRJSA-N. The full InChI is InChI=1S/C29H32BrN3O5S/c1-7-9-21-25(28(35)38-8-2)26(19-16-18(36-5)11-13-23(19)37-6)33-27(34)24(39-29(33)31-21)15-17-10-12-22(32(3)4)20(30)14-17/h10-16,26H,7-9H2,1-6H3/b24-15-/t26-/m0/s1.

What are the key properties of ethyl (2Z,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 614.56 g/mol, XLogP of 4.42, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124531507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).