3-chloro-5-[6-chloro-3-[[5-(3-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylphenoxy]benzonitrile

C21H12Cl3N3O2S — CID 71044382

About 3-chloro-5-[6-chloro-3-[[5-(3-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylphenoxy]benzonitrile

3-chloro-5-[6-chloro-3-[[5-(3-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylphenoxy]benzonitrile (PubChem CID 71044382) has the molecular formula C21H12Cl3N3O2S and a molecular weight of 476.77 g/mol. Its IUPAC name is 3-chloro-5-[6-chloro-3-[[5-(3-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylphenoxy]benzonitrile.

Molecular Properties

• Compound Name: 3-chloro-5-[6-chloro-3-[[5-(3-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylphenoxy]benzonitrile
• PubChem CID: 71044382
• Molecular Formula: C21H12Cl3N3O2S
• Molecular Weight: 476.77 g/mol
• Exact Mass: 474.97
• IUPAC Name: 3-chloro-5-[6-chloro-3-[[5-(3-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylphenoxy]benzonitrile
• SMILES: Cc1c(Cc2nnc(-c3sccc3Cl)o2)ccc(Cl)c1Oc1cc(Cl)cc(C#N)c1
• InChI: InChI=1S/C21H12Cl3N3O2S/c1-11-13(8-18-26-27-21(29-18)20-17(24)4-5-30-20)2-3-16(23)19(11)28-15-7-12(10-25)6-14(22)9-15/h2-7,9H,8H2,1H3
• InChIKey: VXLZFXUWNZSDRE-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 71.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.77
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[6-chloro-3-[[5-(3-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylphenoxy]benzonitrile?

The IUPAC name of 3-chloro-5-[6-chloro-3-[[5-(3-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylphenoxy]benzonitrile (CID 71044382) is 3-chloro-5-[6-chloro-3-[[5-(3-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylphenoxy]benzonitrile.

What is the SMILES notation for 3-chloro-5-[6-chloro-3-[[5-(3-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylphenoxy]benzonitrile?

The canonical SMILES for 3-chloro-5-[6-chloro-3-[[5-(3-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylphenoxy]benzonitrile is Cc1c(Cc2nnc(-c3sccc3Cl)o2)ccc(Cl)c1Oc1cc(Cl)cc(C#N)c1.

What is the InChIKey of 3-chloro-5-[6-chloro-3-[[5-(3-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylphenoxy]benzonitrile?

The InChIKey is VXLZFXUWNZSDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl3N3O2S/c1-11-13(8-18-26-27-21(29-18)20-17(24)4-5-30-20)2-3-16(23)19(11)28-15-7-12(10-25)6-14(22)9-15/h2-7,9H,8H2,1H3.

What are the key properties of 3-chloro-5-[6-chloro-3-[[5-(3-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylphenoxy]benzonitrile?

3-chloro-5-[6-chloro-3-[[5-(3-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylphenoxy]benzonitrile has a molecular weight of 476.77 g/mol, XLogP of 7.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[6-chloro-3-[[5-(3-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylphenoxy]benzonitrile is sourced from PubChem (CID 71044382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).