3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]benzoic acid

C21H19N5O6S — CID 21357839

About 3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]benzoic acid

3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 21357839) has the molecular formula C21H19N5O6S and a molecular weight of 469.48 g/mol. Its IUPAC name is 3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]benzoic acid
• PubChem CID: 21357839
• Molecular Formula: C21H19N5O6S
• Molecular Weight: 469.48 g/mol
• Exact Mass: 469.11
• IUPAC Name: 3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]benzoic acid
• SMILES: COc1cc(Nc2nc(N)c(-c3nc(-c4cccc(C(=O)O)c4)no3)s2)cc(OC)c1OC
• InChI: InChI=1S/C21H19N5O6S/c1-29-13-8-12(9-14(30-2)15(13)31-3)23-21-24-17(22)16(33-21)19-25-18(26-32-19)10-5-4-6-11(7-10)20(27)28/h4-9H,22H2,1-3H3,(H,23,24)(H,27,28)
• InChIKey: QZFXPUWKTDQVRL-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 154.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.48
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]benzoic acid?

The IUPAC name of 3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]benzoic acid (CID 21357839) is 3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]benzoic acid.

What is the SMILES notation for 3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]benzoic acid?

The canonical SMILES for 3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]benzoic acid is COc1cc(Nc2nc(N)c(-c3nc(-c4cccc(C(=O)O)c4)no3)s2)cc(OC)c1OC.

What is the InChIKey of 3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]benzoic acid?

The InChIKey is QZFXPUWKTDQVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O6S/c1-29-13-8-12(9-14(30-2)15(13)31-3)23-21-24-17(22)16(33-21)19-25-18(26-32-19)10-5-4-6-11(7-10)20(27)28/h4-9H,22H2,1-3H3,(H,23,24)(H,27,28).

What are the key properties of 3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]benzoic acid?

3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 469.48 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-amino-2-(3,4,5-trimethoxyanilino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 21357839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).