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

C22H16N10O2S2 — CID 141142198

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

4-[5-(1H-imidazol-2-yl)-1-(1,3-oxazol-2-yl)-1-pyridin-2-yl-1-(1H-pyrrol-2-yl)-4-(1,3-thiazol-2-yl)thiadiazol-1-yl]oxadiazole (PubChem CID 141142198) has the molecular formula C22H16N10O2S2 and a molecular weight of 516.57 g/mol. Its IUPAC name is 4-[5-(1H-imidazol-2-yl)-1-(1,3-oxazol-2-yl)-1-pyridin-2-yl-1-(1H-pyrrol-2-yl)-4-(1,3-thiazol-2-yl)thiadiazol-1-yl]oxadiazole.

Molecular Properties

• Compound Name: 4-[5-(1H-imidazol-2-yl)-1-(1,3-oxazol-2-yl)-1-pyridin-2-yl-1-(1H-pyrrol-2-yl)-4-(1,3-thiazol-2-yl)thiadiazol-1-yl]oxadiazole
• PubChem CID: 141142198
• Molecular Formula: C22H16N10O2S2
• Molecular Weight: 516.57 g/mol
• Exact Mass: 516.09
• IUPAC Name: 4-[5-(1H-imidazol-2-yl)-1-(1,3-oxazol-2-yl)-1-pyridin-2-yl-1-(1H-pyrrol-2-yl)-4-(1,3-thiazol-2-yl)thiadiazol-1-yl]oxadiazole
• SMILES: c1ccc(S2(c3conn3)(c3ccc[nH]3)(c3ncco3)N=NC(c3nccs3)=C2c2ncc[nH]2)nc1
• InChI: InChI=1S/C22H16N10O2S2/c1-2-6-23-15(4-1)36(16-5-3-7-24-16,17-14-34-31-29-17,22-28-10-12-33-22)19(20-25-8-9-26-20)18(30-32-36)21-27-11-13-35-21/h1-14,24H,(H,25,26)
• InChIKey: WCHRLNSNXHRRFX-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 159.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	516.57
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 4-[5-(1H-imidazol-2-yl)-1-(1,3-oxazol-2-yl)-1-pyridin-2-yl-1-(1H-pyrrol-2-yl)-4-(1,3-thiazol-2-yl)thiadiazol-1-yl]oxadiazole (CID 141142198) is 4-[5-(1H-imidazol-2-yl)-1-(1,3-oxazol-2-yl)-1-pyridin-2-yl-1-(1H-pyrrol-2-yl)-4-(1,3-thiazol-2-yl)thiadiazol-1-yl]oxadiazole.

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

The canonical SMILES for 4-[5-(1H-imidazol-2-yl)-1-(1,3-oxazol-2-yl)-1-pyridin-2-yl-1-(1H-pyrrol-2-yl)-4-(1,3-thiazol-2-yl)thiadiazol-1-yl]oxadiazole is c1ccc(S2(c3conn3)(c3ccc[nH]3)(c3ncco3)N=NC(c3nccs3)=C2c2ncc[nH]2)nc1.

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

The InChIKey is WCHRLNSNXHRRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N10O2S2/c1-2-6-23-15(4-1)36(16-5-3-7-24-16,17-14-34-31-29-17,22-28-10-12-33-22)19(20-25-8-9-26-20)18(30-32-36)21-27-11-13-35-21/h1-14,24H,(H,25,26).

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

4-[5-(1H-imidazol-2-yl)-1-(1,3-oxazol-2-yl)-1-pyridin-2-yl-1-(1H-pyrrol-2-yl)-4-(1,3-thiazol-2-yl)thiadiazol-1-yl]oxadiazole has a molecular weight of 516.57 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(1H-imidazol-2-yl)-1-(1,3-oxazol-2-yl)-1-pyridin-2-yl-1-(1H-pyrrol-2-yl)-4-(1,3-thiazol-2-yl)thiadiazol-1-yl]oxadiazole is sourced from PubChem (CID 141142198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).