2-[1-(1H-imidazol-2-yl)-4-(1,2-oxazol-3-yl)-1-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-1-(2H-tetrazol-5-yl)-1-(2H-triazol-4-yl)-3H-thiadiazol-5-yl]-1,3-oxazole

C21H18N16O2S — CID 141192975

About 2-[1-(1H-imidazol-2-yl)-4-(1,2-oxazol-3-yl)-1-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-1-(2H-tetrazol-5-yl)-1-(2H-triazol-4-yl)-3H-thiadiazol-5-yl]-1,3-oxazole

2-[1-(1H-imidazol-2-yl)-4-(1,2-oxazol-3-yl)-1-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-1-(2H-tetrazol-5-yl)-1-(2H-triazol-4-yl)-3H-thiadiazol-5-yl]-1,3-oxazole (PubChem CID 141192975) has the molecular formula C21H18N16O2S and a molecular weight of 558.55 g/mol. Its IUPAC name is 2-[1-(1H-imidazol-2-yl)-4-(1,2-oxazol-3-yl)-1-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-1-(2H-tetrazol-5-yl)-1-(2H-triazol-4-yl)-3H-thiadiazol-5-yl]-1,3-oxazole.

Molecular Properties

• Compound Name: 2-[1-(1H-imidazol-2-yl)-4-(1,2-oxazol-3-yl)-1-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-1-(2H-tetrazol-5-yl)-1-(2H-triazol-4-yl)-3H-thiadiazol-5-yl]-1,3-oxazole
• PubChem CID: 141192975
• Molecular Formula: C21H18N16O2S
• Molecular Weight: 558.55 g/mol
• Exact Mass: 558.15
• IUPAC Name: 2-[1-(1H-imidazol-2-yl)-4-(1,2-oxazol-3-yl)-1-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-1-(2H-tetrazol-5-yl)-1-(2H-triazol-4-yl)-3H-thiadiazol-5-yl]-1,3-oxazole
• SMILES: c1c[nH]c(N2NC(c3ccon3)=C(c3ncco3)S2(c2cn[nH]n2)(c2nn[nH]n2)(c2ccn[nH]2)c2ncc[nH]2)c1
• InChI: InChI=1S/C21H18N16O2S/c1-2-14(22-5-1)37-32-17(13-4-10-39-33-13)18(19-23-9-11-38-19)40(37,15-3-6-26-28-15,16-12-27-34-29-16,20-24-7-8-25-20)21-30-35-36-31-21/h1-12,22,32H,(H,24,25)(H,26,28)(H,27,29,34)(H,30,31,35,36)
• InChIKey: WDQLHSSMHUJCAQ-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 236.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	558.55
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 2-[1-(1H-imidazol-2-yl)-4-(1,2-oxazol-3-yl)-1-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-1-(2H-tetrazol-5-yl)-1-(2H-triazol-4-yl)-3H-thiadiazol-5-yl]-1,3-oxazole (CID 141192975) is 2-[1-(1H-imidazol-2-yl)-4-(1,2-oxazol-3-yl)-1-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-1-(2H-tetrazol-5-yl)-1-(2H-triazol-4-yl)-3H-thiadiazol-5-yl]-1,3-oxazole.

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

The canonical SMILES for 2-[1-(1H-imidazol-2-yl)-4-(1,2-oxazol-3-yl)-1-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-1-(2H-tetrazol-5-yl)-1-(2H-triazol-4-yl)-3H-thiadiazol-5-yl]-1,3-oxazole is c1c[nH]c(N2NC(c3ccon3)=C(c3ncco3)S2(c2cn[nH]n2)(c2nn[nH]n2)(c2ccn[nH]2)c2ncc[nH]2)c1.

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

The InChIKey is WDQLHSSMHUJCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N16O2S/c1-2-14(22-5-1)37-32-17(13-4-10-39-33-13)18(19-23-9-11-38-19)40(37,15-3-6-26-28-15,16-12-27-34-29-16,20-24-7-8-25-20)21-30-35-36-31-21/h1-12,22,32H,(H,24,25)(H,26,28)(H,27,29,34)(H,30,31,35,36).

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

2-[1-(1H-imidazol-2-yl)-4-(1,2-oxazol-3-yl)-1-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-1-(2H-tetrazol-5-yl)-1-(2H-triazol-4-yl)-3H-thiadiazol-5-yl]-1,3-oxazole has a molecular weight of 558.55 g/mol, XLogP of 1.95, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(1H-imidazol-2-yl)-4-(1,2-oxazol-3-yl)-1-(1H-pyrazol-5-yl)-2-(1H-pyrrol-2-yl)-1-(2H-tetrazol-5-yl)-1-(2H-triazol-4-yl)-3H-thiadiazol-5-yl]-1,3-oxazole is sourced from PubChem (CID 141192975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).