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

C28H29BrClN3O4S — CID 126036530

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

ethyl (2E,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126036530) has the molecular formula C28H29BrClN3O4S and a molecular weight of 618.98 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126036530
• Molecular Formula: C28H29BrClN3O4S
• Molecular Weight: 618.98 g/mol
• Exact Mass: 617.08
• IUPAC Name: ethyl (2E,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccc(N(C)C)c(Br)c3)c2=O)=N1
• InChI: InChI=1S/C28H29BrClN3O4S/c1-6-8-20-24(27(35)37-7-2)25(18-15-17(30)10-12-22(18)36-5)33-26(34)23(38-28(33)31-20)14-16-9-11-21(32(3)4)19(29)13-16/h9-15,25H,6-8H2,1-5H3/b23-14+/t25-/m0/s1
• InChIKey: DNCMHUXLHNPGNX-ZDGAQAAHSA-N
• XLogP: 5.07
• TPSA: 73.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.98
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 (2E,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126036530) is ethyl (2E,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

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

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

The InChIKey is DNCMHUXLHNPGNX-ZDGAQAAHSA-N. The full InChI is InChI=1S/C28H29BrClN3O4S/c1-6-8-20-24(27(35)37-7-2)25(18-15-17(30)10-12-22(18)36-5)33-26(34)23(38-28(33)31-20)14-16-9-11-21(32(3)4)19(29)13-16/h9-15,25H,6-8H2,1-5H3/b23-14+/t25-/m0/s1.

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

ethyl (2E,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 618.98 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126036530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).