2-[2-(1,2-oxazol-3-yl)-2-(1H-pyrrol-2-yl)-3-(1,2,5-thiadiazol-3-yl)-4-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)-3H-pyrrol-1-yl]-1,3-oxazole

C22H14N8O2S3 — CID 141080148

About 2-[2-(1,2-oxazol-3-yl)-2-(1H-pyrrol-2-yl)-3-(1,2,5-thiadiazol-3-yl)-4-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)-3H-pyrrol-1-yl]-1,3-oxazole

2-[2-(1,2-oxazol-3-yl)-2-(1H-pyrrol-2-yl)-3-(1,2,5-thiadiazol-3-yl)-4-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)-3H-pyrrol-1-yl]-1,3-oxazole (PubChem CID 141080148) has the molecular formula C22H14N8O2S3 and a molecular weight of 518.61 g/mol. Its IUPAC name is 2-[2-(1,2-oxazol-3-yl)-2-(1H-pyrrol-2-yl)-3-(1,2,5-thiadiazol-3-yl)-4-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)-3H-pyrrol-1-yl]-1,3-oxazole.

Molecular Properties

• Compound Name: 2-[2-(1,2-oxazol-3-yl)-2-(1H-pyrrol-2-yl)-3-(1,2,5-thiadiazol-3-yl)-4-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)-3H-pyrrol-1-yl]-1,3-oxazole
• PubChem CID: 141080148
• Molecular Formula: C22H14N8O2S3
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.04
• IUPAC Name: 2-[2-(1,2-oxazol-3-yl)-2-(1H-pyrrol-2-yl)-3-(1,2,5-thiadiazol-3-yl)-4-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)-3H-pyrrol-1-yl]-1,3-oxazole
• SMILES: c1c[nH]c(C2(c3ccon3)C(c3cnsn3)C(c3ccsn3)=C(c3nccs3)N2c2ncco2)c1
• InChI: InChI=1S/C22H14N8O2S3/c1-2-15(23-5-1)22(16-3-8-32-27-16)18(14-12-26-35-29-14)17(13-4-10-34-28-13)19(20-24-7-11-33-20)30(22)21-25-6-9-31-21/h1-12,18,23H
• InChIKey: WQCCIXPTYQCPFJ-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 122.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,2-oxazol-3-yl)-2-(1H-pyrrol-2-yl)-3-(1,2,5-thiadiazol-3-yl)-4-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)-3H-pyrrol-1-yl]-1,3-oxazole?

The IUPAC name of 2-[2-(1,2-oxazol-3-yl)-2-(1H-pyrrol-2-yl)-3-(1,2,5-thiadiazol-3-yl)-4-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)-3H-pyrrol-1-yl]-1,3-oxazole (CID 141080148) is 2-[2-(1,2-oxazol-3-yl)-2-(1H-pyrrol-2-yl)-3-(1,2,5-thiadiazol-3-yl)-4-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)-3H-pyrrol-1-yl]-1,3-oxazole.

What is the SMILES notation for 2-[2-(1,2-oxazol-3-yl)-2-(1H-pyrrol-2-yl)-3-(1,2,5-thiadiazol-3-yl)-4-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)-3H-pyrrol-1-yl]-1,3-oxazole?

The canonical SMILES for 2-[2-(1,2-oxazol-3-yl)-2-(1H-pyrrol-2-yl)-3-(1,2,5-thiadiazol-3-yl)-4-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)-3H-pyrrol-1-yl]-1,3-oxazole is c1c[nH]c(C2(c3ccon3)C(c3cnsn3)C(c3ccsn3)=C(c3nccs3)N2c2ncco2)c1.

What is the InChIKey of 2-[2-(1,2-oxazol-3-yl)-2-(1H-pyrrol-2-yl)-3-(1,2,5-thiadiazol-3-yl)-4-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)-3H-pyrrol-1-yl]-1,3-oxazole?

The InChIKey is WQCCIXPTYQCPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N8O2S3/c1-2-15(23-5-1)22(16-3-8-32-27-16)18(14-12-26-35-29-14)17(13-4-10-34-28-13)19(20-24-7-11-33-20)30(22)21-25-6-9-31-21/h1-12,18,23H.

What are the key properties of 2-[2-(1,2-oxazol-3-yl)-2-(1H-pyrrol-2-yl)-3-(1,2,5-thiadiazol-3-yl)-4-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)-3H-pyrrol-1-yl]-1,3-oxazole?

2-[2-(1,2-oxazol-3-yl)-2-(1H-pyrrol-2-yl)-3-(1,2,5-thiadiazol-3-yl)-4-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)-3H-pyrrol-1-yl]-1,3-oxazole has a molecular weight of 518.61 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1,2-oxazol-3-yl)-2-(1H-pyrrol-2-yl)-3-(1,2,5-thiadiazol-3-yl)-4-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)-3H-pyrrol-1-yl]-1,3-oxazole is sourced from PubChem (CID 141080148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).