4-[5-(1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(6-ethyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(6-methyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(2-methylsulfanyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]benzoic acid

C96H77N17O19S2 — CID 158123117

About 4-[5-(1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(6-ethyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(6-methyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(2-methylsulfanyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]benzoic acid

4-[5-(1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(6-ethyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(6-methyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(2-methylsulfanyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 158123117) has the molecular formula C96H77N17O19S2 and a molecular weight of 1836.91 g/mol. Its IUPAC name is 4-[5-(1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(6-ethyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(6-methyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(2-methylsulfanyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-(1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(6-ethyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(6-methyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(2-methylsulfanyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
• PubChem CID: 158123117
• Molecular Formula: C96H77N17O19S2
• Molecular Weight: 1836.91 g/mol
• Exact Mass: 1835.50
• IUPAC Name: 4-[5-(1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(6-ethyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(6-methyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(2-methylsulfanyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
• SMILES: C=C(C)N1CCC(c2nc(-c3ccc(C(=O)O)cc3)no2)CC1.CCc1ccc(-c2nc(-c3ccc(C(=O)O)cc3)no2)cn1.CSc1ncccc1-c1nc(-c2ccc(C(=O)O)cc2)no1.Cc1ccc(-c2nc(-c3ccc(C(=O)O)cc3)no2)cn1.Cc1cccc(OCc2nc(-c3ccc(C(=O)O)cc3)no2)c1.O=C(O)c1ccc(-c2noc(-c3nc4ccccc4s3)n2)cc1
• InChI: InChI=1S/C17H19N3O3.C17H14N2O4.C16H9N3O3S.C16H13N3O3.C15H11N3O3S.C15H11N3O3/c1-11(2)20-9-7-13(8-10-20)16-18-15(19-23-16)12-3-5-14(6-4-12)17(21)22;1-11-3-2-4-14(9-11)22-10-15-18-16(19-23-15)12-5-7-13(8-6-12)17(20)21;20-16(21)10-7-5-9(6-8-10)13-18-14(22-19-13)15-17-11-3-1-2-4-12(11)23-15;1-2-13-8-7-12(9-17-13)15-18-14(19-22-15)10-3-5-11(6-4-10)16(20)21;1-22-14-11(3-2-8-16-14)13-17-12(18-21-13)9-4-6-10(7-5-9)15(19)20;1-9-2-3-12(8-16-9)14-17-13(18-21-14)10-4-6-11(7-5-10)15(19)20/h3-6,13H,1,7-10H2,2H3,(H,21,22);2-9H,10H2,1H3,(H,20,21);1-8H,(H,20,21);3-9H,2H2,1H3,(H,20,21);2-8H,1H3,(H,19,20);2-8H,1H3,(H,19,20)
• InChIKey: FRVKUOZKNUHINM-UHFFFAOYSA-N
• XLogP: 19.26
• TPSA: 521.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 23
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1836.91
LogP ≤ 5	19.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(6-ethyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(6-methyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(2-methylsulfanyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?

The IUPAC name of 4-[5-(1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(6-ethyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(6-methyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(2-methylsulfanyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]benzoic acid (CID 158123117) is 4-[5-(1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(6-ethyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(6-methyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(2-methylsulfanyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]benzoic acid.

What is the SMILES notation for 4-[5-(1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(6-ethyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(6-methyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(2-methylsulfanyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?

The canonical SMILES for 4-[5-(1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(6-ethyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(6-methyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(2-methylsulfanyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]benzoic acid is C=C(C)N1CCC(c2nc(-c3ccc(C(=O)O)cc3)no2)CC1.CCc1ccc(-c2nc(-c3ccc(C(=O)O)cc3)no2)cn1.CSc1ncccc1-c1nc(-c2ccc(C(=O)O)cc2)no1.Cc1ccc(-c2nc(-c3ccc(C(=O)O)cc3)no2)cn1.Cc1cccc(OCc2nc(-c3ccc(C(=O)O)cc3)no2)c1.O=C(O)c1ccc(-c2noc(-c3nc4ccccc4s3)n2)cc1.

What is the InChIKey of 4-[5-(1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(6-ethyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(6-methyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(2-methylsulfanyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?

The InChIKey is FRVKUOZKNUHINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3.C17H14N2O4.C16H9N3O3S.C16H13N3O3.C15H11N3O3S.C15H11N3O3/c1-11(2)20-9-7-13(8-10-20)16-18-15(19-23-16)12-3-5-14(6-4-12)17(21)22;1-11-3-2-4-14(9-11)22-10-15-18-16(19-23-15)12-5-7-13(8-6-12)17(20)21;20-16(21)10-7-5-9(6-8-10)13-18-14(22-19-13)15-17-11-3-1-2-4-12(11)23-15;1-2-13-8-7-12(9-17-13)15-18-14(19-22-15)10-3-5-11(6-4-10)16(20)21;1-22-14-11(3-2-8-16-14)13-17-12(18-21-13)9-4-6-10(7-5-9)15(19)20;1-9-2-3-12(8-16-9)14-17-13(18-21-14)10-4-6-11(7-5-10)15(19)20/h3-6,13H,1,7-10H2,2H3,(H,21,22);2-9H,10H2,1H3,(H,20,21);1-8H,(H,20,21);3-9H,2H2,1H3,(H,20,21);2-8H,1H3,(H,19,20);2-8H,1H3,(H,19,20).

What are the key properties of 4-[5-(1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(6-ethyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(6-methyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(2-methylsulfanyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?

4-[5-(1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(6-ethyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(6-methyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(2-methylsulfanyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 1836.91 g/mol, XLogP of 19.26, 23 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(1,3-benzothiazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(6-ethyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(6-methyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(2-methylsulfanyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid;4-[5-(1-prop-1-en-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 158123117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).