3-[2,5-dimethyl-3-[(2R,5R,6R)-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]pyrrol-1-yl]benzoic acid

C24H24N4O2S — CID 125056565

About 3-[2,5-dimethyl-3-[(2R,5R,6R)-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]pyrrol-1-yl]benzoic acid

3-[2,5-dimethyl-3-[(2R,5R,6R)-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]pyrrol-1-yl]benzoic acid (PubChem CID 125056565) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is 3-[2,5-dimethyl-3-[(2R,5R,6R)-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]pyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2,5-dimethyl-3-[(2R,5R,6R)-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]pyrrol-1-yl]benzoic acid
• PubChem CID: 125056565
• Molecular Formula: C24H24N4O2S
• Molecular Weight: 432.55 g/mol
• Exact Mass: 432.16
• IUPAC Name: 3-[2,5-dimethyl-3-[(2R,5R,6R)-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]pyrrol-1-yl]benzoic acid
• SMILES: Cc1cc([C@@H]2[C@H](c3ccccn3)N=C3S[C@H](C)CN32)c(C)n1-c1cccc(C(=O)O)c1
• InChI: InChI=1S/C24H24N4O2S/c1-14-11-19(16(3)28(14)18-8-6-7-17(12-18)23(29)30)22-21(20-9-4-5-10-25-20)26-24-27(22)13-15(2)31-24/h4-12,15,21-22H,13H2,1-3H3,(H,29,30)/t15-,21+,22-/m1/s1
• InChIKey: WTOCOGLDHRZANA-KBJGYGKASA-N
• XLogP: 4.78
• TPSA: 70.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.55
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dimethyl-3-[(2R,5R,6R)-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]pyrrol-1-yl]benzoic acid?

The IUPAC name of 3-[2,5-dimethyl-3-[(2R,5R,6R)-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]pyrrol-1-yl]benzoic acid (CID 125056565) is 3-[2,5-dimethyl-3-[(2R,5R,6R)-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]pyrrol-1-yl]benzoic acid.

What is the SMILES notation for 3-[2,5-dimethyl-3-[(2R,5R,6R)-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]pyrrol-1-yl]benzoic acid?

The canonical SMILES for 3-[2,5-dimethyl-3-[(2R,5R,6R)-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]pyrrol-1-yl]benzoic acid is Cc1cc([C@@H]2[C@H](c3ccccn3)N=C3S[C@H](C)CN32)c(C)n1-c1cccc(C(=O)O)c1.

What is the InChIKey of 3-[2,5-dimethyl-3-[(2R,5R,6R)-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]pyrrol-1-yl]benzoic acid?

The InChIKey is WTOCOGLDHRZANA-KBJGYGKASA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-14-11-19(16(3)28(14)18-8-6-7-17(12-18)23(29)30)22-21(20-9-4-5-10-25-20)26-24-27(22)13-15(2)31-24/h4-12,15,21-22H,13H2,1-3H3,(H,29,30)/t15-,21+,22-/m1/s1.

What are the key properties of 3-[2,5-dimethyl-3-[(2R,5R,6R)-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]pyrrol-1-yl]benzoic acid?

3-[2,5-dimethyl-3-[(2R,5R,6R)-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]pyrrol-1-yl]benzoic acid has a molecular weight of 432.55 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,5-dimethyl-3-[(2R,5R,6R)-2-methyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-5-yl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 125056565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).