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

C29H30BrN3O4S — CID 126065412

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

ethyl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-7-methyl-3-oxo-2-[(4-piperidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126065412) has the molecular formula C29H30BrN3O4S and a molecular weight of 596.55 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-7-methyl-3-oxo-2-[(4-piperidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-7-methyl-3-oxo-2-[(4-piperidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126065412
• Molecular Formula: C29H30BrN3O4S
• Molecular Weight: 596.55 g/mol
• Exact Mass: 595.11
• IUPAC Name: ethyl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-7-methyl-3-oxo-2-[(4-piperidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCCCC4)cc3)c(=O)n2[C@@H]1c1cc(Br)ccc1OC
• InChI: InChI=1S/C29H30BrN3O4S/c1-4-37-28(35)25-18(2)31-29-33(26(25)22-17-20(30)10-13-23(22)36-3)27(34)24(38-29)16-19-8-11-21(12-9-19)32-14-6-5-7-15-32/h8-13,16-17,26H,4-7,14-15H2,1-3H3/b24-16-/t26-/m1/s1
• InChIKey: QKLSKKAJUGNEMM-GTWFGUSFSA-N
• XLogP: 4.56
• TPSA: 73.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.55
LogP ≤ 5	4.56
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,5R)-5-(5-bromo-2-methoxyphenyl)-7-methyl-3-oxo-2-[(4-piperidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-7-methyl-3-oxo-2-[(4-piperidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126065412) is ethyl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-7-methyl-3-oxo-2-[(4-piperidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-7-methyl-3-oxo-2-[(4-piperidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCCCC4)cc3)c(=O)n2[C@@H]1c1cc(Br)ccc1OC.

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

The InChIKey is QKLSKKAJUGNEMM-GTWFGUSFSA-N. The full InChI is InChI=1S/C29H30BrN3O4S/c1-4-37-28(35)25-18(2)31-29-33(26(25)22-17-20(30)10-13-23(22)36-3)27(34)24(38-29)16-19-8-11-21(12-9-19)32-14-6-5-7-15-32/h8-13,16-17,26H,4-7,14-15H2,1-3H3/b24-16-/t26-/m1/s1.

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

ethyl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-7-methyl-3-oxo-2-[(4-piperidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 596.55 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-7-methyl-3-oxo-2-[(4-piperidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126065412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).