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

C25H18N12O2S2 — CID 140993319

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

2-[5-(1,2-oxazol-3-yl)-3-(1H-pyrazol-5-yl)-5-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-2-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)triazolidin-1-yl]-1,3-oxazole (PubChem CID 140993319) has the molecular formula C25H18N12O2S2 and a molecular weight of 582.64 g/mol. Its IUPAC name is 2-[5-(1,2-oxazol-3-yl)-3-(1H-pyrazol-5-yl)-5-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-2-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)triazolidin-1-yl]-1,3-oxazole.

Molecular Properties

• Compound Name: 2-[5-(1,2-oxazol-3-yl)-3-(1H-pyrazol-5-yl)-5-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-2-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)triazolidin-1-yl]-1,3-oxazole
• PubChem CID: 140993319
• Molecular Formula: C25H18N12O2S2
• Molecular Weight: 582.64 g/mol
• Exact Mass: 582.11
• IUPAC Name: 2-[5-(1,2-oxazol-3-yl)-3-(1H-pyrazol-5-yl)-5-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-2-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)triazolidin-1-yl]-1,3-oxazole
• SMILES: c1cnc(C2(c3ccon3)N(c3ncco3)N(c3ccsn3)N(c3ccn[nH]3)C2(c2ccc[nH]2)c2nccs2)nc1
• InChI: InChI=1S/C25H18N12O2S2/c1-3-17(26-7-1)25(22-29-12-16-40-22)24(18-5-13-39-33-18,21-27-8-2-9-28-21)36(23-30-11-14-38-23)37(20-6-15-41-34-20)35(25)19-4-10-31-32-19/h1-16,26H,(H,31,32)
• InChIKey: MIBHEOKZXFEAJT-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 157.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.64
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 2-[5-(1,2-oxazol-3-yl)-3-(1H-pyrazol-5-yl)-5-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-2-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)triazolidin-1-yl]-1,3-oxazole (CID 140993319) is 2-[5-(1,2-oxazol-3-yl)-3-(1H-pyrazol-5-yl)-5-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-2-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)triazolidin-1-yl]-1,3-oxazole.

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

The canonical SMILES for 2-[5-(1,2-oxazol-3-yl)-3-(1H-pyrazol-5-yl)-5-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-2-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)triazolidin-1-yl]-1,3-oxazole is c1cnc(C2(c3ccon3)N(c3ncco3)N(c3ccsn3)N(c3ccn[nH]3)C2(c2ccc[nH]2)c2nccs2)nc1.

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

The InChIKey is MIBHEOKZXFEAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N12O2S2/c1-3-17(26-7-1)25(22-29-12-16-40-22)24(18-5-13-39-33-18,21-27-8-2-9-28-21)36(23-30-11-14-38-23)37(20-6-15-41-34-20)35(25)19-4-10-31-32-19/h1-16,26H,(H,31,32).

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

2-[5-(1,2-oxazol-3-yl)-3-(1H-pyrazol-5-yl)-5-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-2-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)triazolidin-1-yl]-1,3-oxazole has a molecular weight of 582.64 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(1,2-oxazol-3-yl)-3-(1H-pyrazol-5-yl)-5-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-2-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)triazolidin-1-yl]-1,3-oxazole is sourced from PubChem (CID 140993319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).