2-(6-chloro-3-pyridinyl)-1-[2-[2-[4-(2-propyl-1,3-thiazol-4-yl)phenoxy]ethyl]pyrrol-2-yl]ethanol

C25H26ClN3O2S — CID 91094376

About 2-(6-chloro-3-pyridinyl)-1-[2-[2-[4-(2-propyl-1,3-thiazol-4-yl)phenoxy]ethyl]pyrrol-2-yl]ethanol

2-(6-chloro-3-pyridinyl)-1-[2-[2-[4-(2-propyl-1,3-thiazol-4-yl)phenoxy]ethyl]pyrrol-2-yl]ethanol (PubChem CID 91094376) has the molecular formula C25H26ClN3O2S and a molecular weight of 468.02 g/mol. Its IUPAC name is 2-(6-chloro-3-pyridinyl)-1-[2-[2-[4-(2-propyl-1,3-thiazol-4-yl)phenoxy]ethyl]pyrrol-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-(6-chloro-3-pyridinyl)-1-[2-[2-[4-(2-propyl-1,3-thiazol-4-yl)phenoxy]ethyl]pyrrol-2-yl]ethanol
• PubChem CID: 91094376
• Molecular Formula: C25H26ClN3O2S
• Molecular Weight: 468.02 g/mol
• Exact Mass: 467.14
• IUPAC Name: 2-(6-chloro-3-pyridinyl)-1-[2-[2-[4-(2-propyl-1,3-thiazol-4-yl)phenoxy]ethyl]pyrrol-2-yl]ethanol
• SMILES: CCCc1nc(-c2ccc(OCCC3(C(O)Cc4ccc(Cl)nc4)C=CC=N3)cc2)cs1
• InChI: InChI=1S/C25H26ClN3O2S/c1-2-4-24-29-21(17-32-24)19-6-8-20(9-7-19)31-14-12-25(11-3-13-28-25)22(30)15-18-5-10-23(26)27-16-18/h3,5-11,13,16-17,22,30H,2,4,12,14-15H2,1H3
• InChIKey: LYACYVAODIEEAU-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 67.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.02
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-pyridinyl)-1-[2-[2-[4-(2-propyl-1,3-thiazol-4-yl)phenoxy]ethyl]pyrrol-2-yl]ethanol?

The IUPAC name of 2-(6-chloro-3-pyridinyl)-1-[2-[2-[4-(2-propyl-1,3-thiazol-4-yl)phenoxy]ethyl]pyrrol-2-yl]ethanol (CID 91094376) is 2-(6-chloro-3-pyridinyl)-1-[2-[2-[4-(2-propyl-1,3-thiazol-4-yl)phenoxy]ethyl]pyrrol-2-yl]ethanol.

What is the SMILES notation for 2-(6-chloro-3-pyridinyl)-1-[2-[2-[4-(2-propyl-1,3-thiazol-4-yl)phenoxy]ethyl]pyrrol-2-yl]ethanol?

The canonical SMILES for 2-(6-chloro-3-pyridinyl)-1-[2-[2-[4-(2-propyl-1,3-thiazol-4-yl)phenoxy]ethyl]pyrrol-2-yl]ethanol is CCCc1nc(-c2ccc(OCCC3(C(O)Cc4ccc(Cl)nc4)C=CC=N3)cc2)cs1.

What is the InChIKey of 2-(6-chloro-3-pyridinyl)-1-[2-[2-[4-(2-propyl-1,3-thiazol-4-yl)phenoxy]ethyl]pyrrol-2-yl]ethanol?

The InChIKey is LYACYVAODIEEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O2S/c1-2-4-24-29-21(17-32-24)19-6-8-20(9-7-19)31-14-12-25(11-3-13-28-25)22(30)15-18-5-10-23(26)27-16-18/h3,5-11,13,16-17,22,30H,2,4,12,14-15H2,1H3.

What are the key properties of 2-(6-chloro-3-pyridinyl)-1-[2-[2-[4-(2-propyl-1,3-thiazol-4-yl)phenoxy]ethyl]pyrrol-2-yl]ethanol?

2-(6-chloro-3-pyridinyl)-1-[2-[2-[4-(2-propyl-1,3-thiazol-4-yl)phenoxy]ethyl]pyrrol-2-yl]ethanol has a molecular weight of 468.02 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-chloro-3-pyridinyl)-1-[2-[2-[4-(2-propyl-1,3-thiazol-4-yl)phenoxy]ethyl]pyrrol-2-yl]ethanol is sourced from PubChem (CID 91094376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).