(2R,5R,6R)-5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole

C23H23BrN4S — CID 125056322

About (2R,5R,6R)-5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole

(2R,5R,6R)-5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole (PubChem CID 125056322) has the molecular formula C23H23BrN4S and a molecular weight of 467.44 g/mol. Its IUPAC name is (2R,5R,6R)-5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole.

Molecular Properties

• Compound Name: (2R,5R,6R)-5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
• PubChem CID: 125056322
• Molecular Formula: C23H23BrN4S
• Molecular Weight: 467.44 g/mol
• Exact Mass: 466.08
• IUPAC Name: (2R,5R,6R)-5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
• SMILES: Cc1cc([C@@H]2[C@H](c3ccccn3)N=C3S[C@H](C)CN32)c(C)n1-c1ccc(Br)cc1
• InChI: InChI=1S/C23H23BrN4S/c1-14-12-19(16(3)28(14)18-9-7-17(24)8-10-18)22-21(20-6-4-5-11-25-20)26-23-27(22)13-15(2)29-23/h4-12,15,21-22H,13H2,1-3H3/t15-,21+,22-/m1/s1
• InChIKey: VNMQOSIEQZEFQH-KBJGYGKASA-N
• XLogP: 5.84
• TPSA: 33.42 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.44
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole?

The IUPAC name of (2R,5R,6R)-5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole (CID 125056322) is (2R,5R,6R)-5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole.

What is the SMILES notation for (2R,5R,6R)-5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole?

The canonical SMILES for (2R,5R,6R)-5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole is Cc1cc([C@@H]2[C@H](c3ccccn3)N=C3S[C@H](C)CN32)c(C)n1-c1ccc(Br)cc1.

What is the InChIKey of (2R,5R,6R)-5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole?

The InChIKey is VNMQOSIEQZEFQH-KBJGYGKASA-N. The full InChI is InChI=1S/C23H23BrN4S/c1-14-12-19(16(3)28(14)18-9-7-17(24)8-10-18)22-21(20-6-4-5-11-25-20)26-23-27(22)13-15(2)29-23/h4-12,15,21-22H,13H2,1-3H3/t15-,21+,22-/m1/s1.

What are the key properties of (2R,5R,6R)-5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole?

(2R,5R,6R)-5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole has a molecular weight of 467.44 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R,6R)-5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 125056322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).