2-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazole

C27H20ClN7O3S — CID 2114386

About 2-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazole

2-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazole (PubChem CID 2114386) has the molecular formula C27H20ClN7O3S and a molecular weight of 558.02 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazole
• PubChem CID: 2114386
• Molecular Formula: C27H20ClN7O3S
• Molecular Weight: 558.02 g/mol
• Exact Mass: 557.10
• IUPAC Name: 2-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazole
• SMILES: COc1ccc(-c2cc(-c3nnc(CSc4nnnn4-c4ccc(Cl)cc4)o3)c3ccccc3n2)cc1OC
• InChI: InChI=1S/C27H20ClN7O3S/c1-36-23-12-7-16(13-24(23)37-2)22-14-20(19-5-3-4-6-21(19)29-22)26-31-30-25(38-26)15-39-27-32-33-34-35(27)18-10-8-17(28)9-11-18/h3-14H,15H2,1-2H3
• InChIKey: CYWZJYFSWRBQLE-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 113.87 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	558.02
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazole?

The IUPAC name of 2-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazole (CID 2114386) is 2-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazole.

What is the SMILES notation for 2-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazole?

The canonical SMILES for 2-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazole is COc1ccc(-c2cc(-c3nnc(CSc4nnnn4-c4ccc(Cl)cc4)o3)c3ccccc3n2)cc1OC.

What is the InChIKey of 2-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazole?

The InChIKey is CYWZJYFSWRBQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN7O3S/c1-36-23-12-7-16(13-24(23)37-2)22-14-20(19-5-3-4-6-21(19)29-22)26-31-30-25(38-26)15-39-27-32-33-34-35(27)18-10-8-17(28)9-11-18/h3-14H,15H2,1-2H3.

What are the key properties of 2-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazole?

2-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazole has a molecular weight of 558.02 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 2114386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).