5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole

C28H28N4S — CID 133180816

About 5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole

5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole (PubChem CID 133180816) has the molecular formula C28H28N4S and a molecular weight of 452.63 g/mol. Its IUPAC name is 5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole.

Molecular Properties

• Compound Name: 5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
• PubChem CID: 133180816
• Molecular Formula: C28H28N4S
• Molecular Weight: 452.63 g/mol
• Exact Mass: 452.20
• IUPAC Name: 5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
• SMILES: CCC1CSC2=NC(c3ccccn3)C(c3cc(C)n(-c4cccc5ccccc45)c3C)N21
• InChI: InChI=1S/C28H28N4S/c1-4-21-17-33-28-30-26(24-13-7-8-15-29-24)27(32(21)28)23-16-18(2)31(19(23)3)25-14-9-11-20-10-5-6-12-22(20)25/h5-16,21,26-27H,4,17H2,1-3H3
• InChIKey: ZBCARHXODNSYBK-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 33.42 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.63
LogP ≤ 5	6.62
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 5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole?

The IUPAC name of 5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole (CID 133180816) is 5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole.

What is the SMILES notation for 5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole?

The canonical SMILES for 5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole is CCC1CSC2=NC(c3ccccn3)C(c3cc(C)n(-c4cccc5ccccc45)c3C)N21.

What is the InChIKey of 5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole?

The InChIKey is ZBCARHXODNSYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4S/c1-4-21-17-33-28-30-26(24-13-7-8-15-29-24)27(32(21)28)23-16-18(2)31(19(23)3)25-14-9-11-20-10-5-6-12-22(20)25/h5-16,21,26-27H,4,17H2,1-3H3.

What are the key properties of 5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole?

5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole has a molecular weight of 452.63 g/mol, XLogP of 6.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-3-ethyl-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 133180816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).