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

C20H14N10O3S2 — CID 141150876

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

4-[2-(1,2-oxazol-3-yl)-3-(1,3-oxazol-2-yl)-4-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)triazolidin-4-yl]oxadiazole (PubChem CID 141150876) has the molecular formula C20H14N10O3S2 and a molecular weight of 506.53 g/mol. Its IUPAC name is 4-[2-(1,2-oxazol-3-yl)-3-(1,3-oxazol-2-yl)-4-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)triazolidin-4-yl]oxadiazole.

Molecular Properties

• Compound Name: 4-[2-(1,2-oxazol-3-yl)-3-(1,3-oxazol-2-yl)-4-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)triazolidin-4-yl]oxadiazole
• PubChem CID: 141150876
• Molecular Formula: C20H14N10O3S2
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.07
• IUPAC Name: 4-[2-(1,2-oxazol-3-yl)-3-(1,3-oxazol-2-yl)-4-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)triazolidin-4-yl]oxadiazole
• SMILES: c1c[nH]c(C2(c3conn3)C(c3ccsn3)N(c3nccs3)N(c3ccon3)N2c2ncco2)c1
• InChI: InChI=1S/C20H14N10O3S2/c1-2-14(21-5-1)20(15-12-33-27-24-15)17(13-4-10-35-26-13)28(19-23-7-11-34-19)30(16-3-8-32-25-16)29(20)18-22-6-9-31-18/h1-12,17,21H
• InChIKey: VPLRJHHVVWUXIN-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 142.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 4-[2-(1,2-oxazol-3-yl)-3-(1,3-oxazol-2-yl)-4-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)triazolidin-4-yl]oxadiazole (CID 141150876) is 4-[2-(1,2-oxazol-3-yl)-3-(1,3-oxazol-2-yl)-4-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)triazolidin-4-yl]oxadiazole.

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

The canonical SMILES for 4-[2-(1,2-oxazol-3-yl)-3-(1,3-oxazol-2-yl)-4-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)triazolidin-4-yl]oxadiazole is c1c[nH]c(C2(c3conn3)C(c3ccsn3)N(c3nccs3)N(c3ccon3)N2c2ncco2)c1.

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

The InChIKey is VPLRJHHVVWUXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N10O3S2/c1-2-14(21-5-1)20(15-12-33-27-24-15)17(13-4-10-35-26-13)28(19-23-7-11-34-19)30(16-3-8-32-25-16)29(20)18-22-6-9-31-18/h1-12,17,21H.

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

4-[2-(1,2-oxazol-3-yl)-3-(1,3-oxazol-2-yl)-4-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)triazolidin-4-yl]oxadiazole has a molecular weight of 506.53 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(1,2-oxazol-3-yl)-3-(1,3-oxazol-2-yl)-4-(1H-pyrrol-2-yl)-5-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)triazolidin-4-yl]oxadiazole is sourced from PubChem (CID 141150876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).