6-chloro-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-isocyanopyridine-3-carbonitrile

C26H18Cl2N4O4S — CID 58284272

About 6-chloro-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-isocyanopyridine-3-carbonitrile

6-chloro-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-isocyanopyridine-3-carbonitrile (PubChem CID 58284272) has the molecular formula C26H18Cl2N4O4S and a molecular weight of 553.43 g/mol. Its IUPAC name is 6-chloro-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-isocyanopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-isocyanopyridine-3-carbonitrile
• PubChem CID: 58284272
• Molecular Formula: C26H18Cl2N4O4S
• Molecular Weight: 553.43 g/mol
• Exact Mass: 552.04
• IUPAC Name: 6-chloro-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-isocyanopyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1c(Cl)nc(SCc2coc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OC[C@@H](O)CO)cc1
• InChI: InChI=1S/C26H18Cl2N4O4S/c1-30-23-22(15-4-8-20(9-5-15)35-13-19(34)11-33)21(10-29)26(32-24(23)28)37-14-18-12-36-25(31-18)16-2-6-17(27)7-3-16/h2-9,12,19,33-34H,11,13-14H2/t19-/m0/s1
• InChIKey: AQEHHVHITTUJSY-IBGZPJMESA-N
• XLogP: 6.16
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.43
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-isocyanopyridine-3-carbonitrile?

The IUPAC name of 6-chloro-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-isocyanopyridine-3-carbonitrile (CID 58284272) is 6-chloro-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-isocyanopyridine-3-carbonitrile.

What is the SMILES notation for 6-chloro-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-isocyanopyridine-3-carbonitrile?

The canonical SMILES for 6-chloro-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-isocyanopyridine-3-carbonitrile is [C-]#[N+]c1c(Cl)nc(SCc2coc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OC[C@@H](O)CO)cc1.

What is the InChIKey of 6-chloro-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-isocyanopyridine-3-carbonitrile?

The InChIKey is AQEHHVHITTUJSY-IBGZPJMESA-N. The full InChI is InChI=1S/C26H18Cl2N4O4S/c1-30-23-22(15-4-8-20(9-5-15)35-13-19(34)11-33)21(10-29)26(32-24(23)28)37-14-18-12-36-25(31-18)16-2-6-17(27)7-3-16/h2-9,12,19,33-34H,11,13-14H2/t19-/m0/s1.

What are the key properties of 6-chloro-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-isocyanopyridine-3-carbonitrile?

6-chloro-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-isocyanopyridine-3-carbonitrile has a molecular weight of 553.43 g/mol, XLogP of 6.16, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-isocyanopyridine-3-carbonitrile is sourced from PubChem (CID 58284272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).