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

C27H30BrN3O4S — CID 126047360

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

ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126047360) has the molecular formula C27H30BrN3O4S and a molecular weight of 572.53 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126047360
• Molecular Formula: C27H30BrN3O4S
• Molecular Weight: 572.53 g/mol
• Exact Mass: 571.11
• IUPAC Name: ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3cc(C)n(C)c3C)c2=O)=N1
• InChI: InChI=1S/C27H30BrN3O4S/c1-7-9-20-23(26(33)35-8-2)24(19-14-18(28)10-11-21(19)34-6)31-25(32)22(36-27(31)29-20)13-17-12-15(3)30(5)16(17)4/h10-14,24H,7-9H2,1-6H3/b22-13+/t24-/m0/s1
• InChIKey: ISMKUEXXIGWOCJ-JGTYQCAFSA-N
• XLogP: 4.30
• TPSA: 74.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.53
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126047360) is ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3cc(C)n(C)c3C)c2=O)=N1.

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

The InChIKey is ISMKUEXXIGWOCJ-JGTYQCAFSA-N. The full InChI is InChI=1S/C27H30BrN3O4S/c1-7-9-20-23(26(33)35-8-2)24(19-14-18(28)10-11-21(19)34-6)31-25(32)22(36-27(31)29-20)13-17-12-15(3)30(5)16(17)4/h10-14,24H,7-9H2,1-6H3/b22-13+/t24-/m0/s1.

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

ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 572.53 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126047360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).