2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(3-hydroxypropoxy)-4-phenylpyridine-3,5-dicarbonitrile

C26H19ClN4O2S2 — CID 67216327

About 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(3-hydroxypropoxy)-4-phenylpyridine-3,5-dicarbonitrile

2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(3-hydroxypropoxy)-4-phenylpyridine-3,5-dicarbonitrile (PubChem CID 67216327) has the molecular formula C26H19ClN4O2S2 and a molecular weight of 519.05 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(3-hydroxypropoxy)-4-phenylpyridine-3,5-dicarbonitrile.

Molecular Properties

• Compound Name: 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(3-hydroxypropoxy)-4-phenylpyridine-3,5-dicarbonitrile
• PubChem CID: 67216327
• Molecular Formula: C26H19ClN4O2S2
• Molecular Weight: 519.05 g/mol
• Exact Mass: 518.06
• IUPAC Name: 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(3-hydroxypropoxy)-4-phenylpyridine-3,5-dicarbonitrile
• SMILES: N#Cc1c(OCCCO)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccccc1
• InChI: InChI=1S/C26H19ClN4O2S2/c27-19-9-7-18(8-10-19)25-30-20(15-34-25)16-35-26-22(14-29)23(17-5-2-1-3-6-17)21(13-28)24(31-26)33-12-4-11-32/h1-3,5-10,15,32H,4,11-12,16H2
• InChIKey: GRSLTHGPDHFHAK-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 102.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.05
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(3-hydroxypropoxy)-4-phenylpyridine-3,5-dicarbonitrile?

The IUPAC name of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(3-hydroxypropoxy)-4-phenylpyridine-3,5-dicarbonitrile (CID 67216327) is 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(3-hydroxypropoxy)-4-phenylpyridine-3,5-dicarbonitrile.

What is the SMILES notation for 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(3-hydroxypropoxy)-4-phenylpyridine-3,5-dicarbonitrile?

The canonical SMILES for 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(3-hydroxypropoxy)-4-phenylpyridine-3,5-dicarbonitrile is N#Cc1c(OCCCO)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccccc1.

What is the InChIKey of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(3-hydroxypropoxy)-4-phenylpyridine-3,5-dicarbonitrile?

The InChIKey is GRSLTHGPDHFHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN4O2S2/c27-19-9-7-18(8-10-19)25-30-20(15-34-25)16-35-26-22(14-29)23(17-5-2-1-3-6-17)21(13-28)24(31-26)33-12-4-11-32/h1-3,5-10,15,32H,4,11-12,16H2.

What are the key properties of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(3-hydroxypropoxy)-4-phenylpyridine-3,5-dicarbonitrile?

2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(3-hydroxypropoxy)-4-phenylpyridine-3,5-dicarbonitrile has a molecular weight of 519.05 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-(3-hydroxypropoxy)-4-phenylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 67216327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).