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

C21H16N10O2S2 — CID 141048009

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

2-[3-(1H-imidazol-2-yl)-5-(1,2-oxazol-3-yl)-4-(1H-pyrrol-2-yl)-4-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)triazolidin-2-yl]-1,3-oxazole (PubChem CID 141048009) has the molecular formula C21H16N10O2S2 and a molecular weight of 504.56 g/mol. Its IUPAC name is 2-[3-(1H-imidazol-2-yl)-5-(1,2-oxazol-3-yl)-4-(1H-pyrrol-2-yl)-4-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)triazolidin-2-yl]-1,3-oxazole.

Molecular Properties

• Compound Name: 2-[3-(1H-imidazol-2-yl)-5-(1,2-oxazol-3-yl)-4-(1H-pyrrol-2-yl)-4-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)triazolidin-2-yl]-1,3-oxazole
• PubChem CID: 141048009
• Molecular Formula: C21H16N10O2S2
• Molecular Weight: 504.56 g/mol
• Exact Mass: 504.09
• IUPAC Name: 2-[3-(1H-imidazol-2-yl)-5-(1,2-oxazol-3-yl)-4-(1H-pyrrol-2-yl)-4-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)triazolidin-2-yl]-1,3-oxazole
• SMILES: c1c[nH]c(C2(c3ccsn3)C(c3ccon3)N(c3nccs3)N(c3ncco3)N2c2ncc[nH]2)c1
• InChI: InChI=1S/C21H16N10O2S2/c1-2-15(22-5-1)21(16-4-12-35-28-16)17(14-3-10-33-27-14)29(20-26-9-13-34-20)31(19-25-8-11-32-19)30(21)18-23-6-7-24-18/h1-13,17,22H,(H,23,24)
• InChIKey: VUWRMIDSUHDLJM-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 132.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.56
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 2-[3-(1H-imidazol-2-yl)-5-(1,2-oxazol-3-yl)-4-(1H-pyrrol-2-yl)-4-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)triazolidin-2-yl]-1,3-oxazole (CID 141048009) is 2-[3-(1H-imidazol-2-yl)-5-(1,2-oxazol-3-yl)-4-(1H-pyrrol-2-yl)-4-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)triazolidin-2-yl]-1,3-oxazole.

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

The canonical SMILES for 2-[3-(1H-imidazol-2-yl)-5-(1,2-oxazol-3-yl)-4-(1H-pyrrol-2-yl)-4-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)triazolidin-2-yl]-1,3-oxazole is c1c[nH]c(C2(c3ccsn3)C(c3ccon3)N(c3nccs3)N(c3ncco3)N2c2ncc[nH]2)c1.

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

The InChIKey is VUWRMIDSUHDLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N10O2S2/c1-2-15(22-5-1)21(16-4-12-35-28-16)17(14-3-10-33-27-14)29(20-26-9-13-34-20)31(19-25-8-11-32-19)30(21)18-23-6-7-24-18/h1-13,17,22H,(H,23,24).

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

2-[3-(1H-imidazol-2-yl)-5-(1,2-oxazol-3-yl)-4-(1H-pyrrol-2-yl)-4-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)triazolidin-2-yl]-1,3-oxazole has a molecular weight of 504.56 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1H-imidazol-2-yl)-5-(1,2-oxazol-3-yl)-4-(1H-pyrrol-2-yl)-4-(1,2-thiazol-3-yl)-1-(1,3-thiazol-2-yl)triazolidin-2-yl]-1,3-oxazole is sourced from PubChem (CID 141048009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).