2-[4-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3,6-bis(1,3-thiazol-2-yl)-1-(2H-triazol-4-yl)-2H-pyridin-5-yl]-1,3-oxazole

C22H13N9O2S3 — CID 140998091

About 2-[4-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3,6-bis(1,3-thiazol-2-yl)-1-(2H-triazol-4-yl)-2H-pyridin-5-yl]-1,3-oxazole

2-[4-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3,6-bis(1,3-thiazol-2-yl)-1-(2H-triazol-4-yl)-2H-pyridin-5-yl]-1,3-oxazole (PubChem CID 140998091) has the molecular formula C22H13N9O2S3 and a molecular weight of 531.61 g/mol. Its IUPAC name is 2-[4-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3,6-bis(1,3-thiazol-2-yl)-1-(2H-triazol-4-yl)-2H-pyridin-5-yl]-1,3-oxazole.

Molecular Properties

• Compound Name: 2-[4-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3,6-bis(1,3-thiazol-2-yl)-1-(2H-triazol-4-yl)-2H-pyridin-5-yl]-1,3-oxazole
• PubChem CID: 140998091
• Molecular Formula: C22H13N9O2S3
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.04
• IUPAC Name: 2-[4-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3,6-bis(1,3-thiazol-2-yl)-1-(2H-triazol-4-yl)-2H-pyridin-5-yl]-1,3-oxazole
• SMILES: c1coc(C2=C(c3nccs3)N(c3cn[nH]n3)C(c3ccsn3)C(c3nccs3)=C2c2ccon2)n1
• InChI: InChI=1S/C22H13N9O2S3/c1-6-33-28-12(1)15-16(20-23-3-7-32-20)19(22-25-5-10-35-22)31(14-11-26-30-27-14)18(13-2-8-36-29-13)17(15)21-24-4-9-34-21/h1-11,18H,(H,26,27,30)
• InChIKey: BJKSGBZVRGZUJK-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 135.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3,6-bis(1,3-thiazol-2-yl)-1-(2H-triazol-4-yl)-2H-pyridin-5-yl]-1,3-oxazole?

The IUPAC name of 2-[4-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3,6-bis(1,3-thiazol-2-yl)-1-(2H-triazol-4-yl)-2H-pyridin-5-yl]-1,3-oxazole (CID 140998091) is 2-[4-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3,6-bis(1,3-thiazol-2-yl)-1-(2H-triazol-4-yl)-2H-pyridin-5-yl]-1,3-oxazole.

What is the SMILES notation for 2-[4-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3,6-bis(1,3-thiazol-2-yl)-1-(2H-triazol-4-yl)-2H-pyridin-5-yl]-1,3-oxazole?

The canonical SMILES for 2-[4-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3,6-bis(1,3-thiazol-2-yl)-1-(2H-triazol-4-yl)-2H-pyridin-5-yl]-1,3-oxazole is c1coc(C2=C(c3nccs3)N(c3cn[nH]n3)C(c3ccsn3)C(c3nccs3)=C2c2ccon2)n1.

What is the InChIKey of 2-[4-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3,6-bis(1,3-thiazol-2-yl)-1-(2H-triazol-4-yl)-2H-pyridin-5-yl]-1,3-oxazole?

The InChIKey is BJKSGBZVRGZUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N9O2S3/c1-6-33-28-12(1)15-16(20-23-3-7-32-20)19(22-25-5-10-35-22)31(14-11-26-30-27-14)18(13-2-8-36-29-13)17(15)21-24-4-9-34-21/h1-11,18H,(H,26,27,30).

What are the key properties of 2-[4-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3,6-bis(1,3-thiazol-2-yl)-1-(2H-triazol-4-yl)-2H-pyridin-5-yl]-1,3-oxazole?

2-[4-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3,6-bis(1,3-thiazol-2-yl)-1-(2H-triazol-4-yl)-2H-pyridin-5-yl]-1,3-oxazole has a molecular weight of 531.61 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,2-oxazol-3-yl)-2-(1,2-thiazol-3-yl)-3,6-bis(1,3-thiazol-2-yl)-1-(2H-triazol-4-yl)-2H-pyridin-5-yl]-1,3-oxazole is sourced from PubChem (CID 140998091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).