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

C29H30BrN3O4S — CID 126065775

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

propan-2-yl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-7-methyl-3-oxo-2-[(4-pyrrolidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126065775) has the molecular formula C29H30BrN3O4S and a molecular weight of 596.55 g/mol. Its IUPAC name is propan-2-yl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-7-methyl-3-oxo-2-[(4-pyrrolidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-7-methyl-3-oxo-2-[(4-pyrrolidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126065775
• Molecular Formula: C29H30BrN3O4S
• Molecular Weight: 596.55 g/mol
• Exact Mass: 595.11
• IUPAC Name: propan-2-yl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-7-methyl-3-oxo-2-[(4-pyrrolidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(N4CCCC4)cc3)c(=O)n21
• InChI: InChI=1S/C29H30BrN3O4S/c1-17(2)37-28(35)25-18(3)31-29-33(26(25)22-16-20(30)9-12-23(22)36-4)27(34)24(38-29)15-19-7-10-21(11-8-19)32-13-5-6-14-32/h7-12,15-17,26H,5-6,13-14H2,1-4H3/b24-15-/t26-/m1/s1
• InChIKey: MTDBECOSPZNTDM-LMSRTUJASA-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 propan-2-yl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-7-methyl-3-oxo-2-[(4-pyrrolidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-7-methyl-3-oxo-2-[(4-pyrrolidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126065775) is propan-2-yl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-7-methyl-3-oxo-2-[(4-pyrrolidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-7-methyl-3-oxo-2-[(4-pyrrolidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(N4CCCC4)cc3)c(=O)n21.

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

The InChIKey is MTDBECOSPZNTDM-LMSRTUJASA-N. The full InChI is InChI=1S/C29H30BrN3O4S/c1-17(2)37-28(35)25-18(3)31-29-33(26(25)22-16-20(30)9-12-23(22)36-4)27(34)24(38-29)15-19-7-10-21(11-8-19)32-13-5-6-14-32/h7-12,15-17,26H,5-6,13-14H2,1-4H3/b24-15-/t26-/m1/s1.

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

propan-2-yl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-7-methyl-3-oxo-2-[(4-pyrrolidin-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 propan-2-yl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-7-methyl-3-oxo-2-[(4-pyrrolidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126065775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).