ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H34BrN3O4S — CID 126063651

About ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126063651) has the molecular formula C31H34BrN3O4S and a molecular weight of 624.60 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126063651
• Molecular Formula: C31H34BrN3O4S
• Molecular Weight: 624.60 g/mol
• Exact Mass: 623.15
• IUPAC Name: ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-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\c3ccc(N4CCCC4)c(C)c3)c2=O)=N1
• InChI: InChI=1S/C31H34BrN3O4S/c1-5-9-23-27(30(37)39-6-2)28(22-18-21(32)11-13-25(22)38-4)35-29(36)26(40-31(35)33-23)17-20-10-12-24(19(3)16-20)34-14-7-8-15-34/h10-13,16-18,28H,5-9,14-15H2,1-4H3/b26-17-/t28-/m0/s1
• InChIKey: VHHCGQRKXLWEDT-ASZNLBCTSA-N
• XLogP: 5.26
• TPSA: 73.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.60
LogP ≤ 5	5.26
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 (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126063651) is ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-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\c3ccc(N4CCCC4)c(C)c3)c2=O)=N1.

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

The InChIKey is VHHCGQRKXLWEDT-ASZNLBCTSA-N. The full InChI is InChI=1S/C31H34BrN3O4S/c1-5-9-23-27(30(37)39-6-2)28(22-18-21(32)11-13-25(22)38-4)35-29(36)26(40-31(35)33-23)17-20-10-12-24(19(3)16-20)34-14-7-8-15-34/h10-13,16-18,28H,5-9,14-15H2,1-4H3/b26-17-/t28-/m0/s1.

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

ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 624.60 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126063651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).