2-[6-(1,2-oxazol-3-yl)-2-(1H-pyrazol-5-yl)-3,5-bis(1H-pyrrol-2-yl)-5-(thiadiazol-4-yl)-4-(1,3-thiazol-2-yl)-6-(2H-triazol-4-yl)cyclohexa-1,3-dien-1-yl]-1,3-oxazole

C30H20N12O2S2 — CID 141026719

About 2-[6-(1,2-oxazol-3-yl)-2-(1H-pyrazol-5-yl)-3,5-bis(1H-pyrrol-2-yl)-5-(thiadiazol-4-yl)-4-(1,3-thiazol-2-yl)-6-(2H-triazol-4-yl)cyclohexa-1,3-dien-1-yl]-1,3-oxazole

2-[6-(1,2-oxazol-3-yl)-2-(1H-pyrazol-5-yl)-3,5-bis(1H-pyrrol-2-yl)-5-(thiadiazol-4-yl)-4-(1,3-thiazol-2-yl)-6-(2H-triazol-4-yl)cyclohexa-1,3-dien-1-yl]-1,3-oxazole (PubChem CID 141026719) has the molecular formula C30H20N12O2S2 and a molecular weight of 644.71 g/mol. Its IUPAC name is 2-[6-(1,2-oxazol-3-yl)-2-(1H-pyrazol-5-yl)-3,5-bis(1H-pyrrol-2-yl)-5-(thiadiazol-4-yl)-4-(1,3-thiazol-2-yl)-6-(2H-triazol-4-yl)cyclohexa-1,3-dien-1-yl]-1,3-oxazole.

Molecular Properties

• Compound Name: 2-[6-(1,2-oxazol-3-yl)-2-(1H-pyrazol-5-yl)-3,5-bis(1H-pyrrol-2-yl)-5-(thiadiazol-4-yl)-4-(1,3-thiazol-2-yl)-6-(2H-triazol-4-yl)cyclohexa-1,3-dien-1-yl]-1,3-oxazole
• PubChem CID: 141026719
• Molecular Formula: C30H20N12O2S2
• Molecular Weight: 644.71 g/mol
• Exact Mass: 644.13
• IUPAC Name: 2-[6-(1,2-oxazol-3-yl)-2-(1H-pyrazol-5-yl)-3,5-bis(1H-pyrrol-2-yl)-5-(thiadiazol-4-yl)-4-(1,3-thiazol-2-yl)-6-(2H-triazol-4-yl)cyclohexa-1,3-dien-1-yl]-1,3-oxazole
• SMILES: c1c[nH]c(C2=C(c3nccs3)C(c3csnn3)(c3ccc[nH]3)C(c3cn[nH]n3)(c3ccon3)C(c3ncco3)=C2c2ccn[nH]2)c1
• InChI: InChI=1S/C30H20N12O2S2/c1-3-17(31-7-1)23-24(18-5-9-35-37-18)25(27-33-10-13-43-27)30(20-6-12-44-40-20,21-15-36-41-38-21)29(19-4-2-8-32-19,22-16-46-42-39-22)26(23)28-34-11-14-45-28/h1-16,31-32H,(H,35,37)(H,36,38,41)
• InChIKey: RAPXXWZIUGUWTN-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 192.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.71
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,2-oxazol-3-yl)-2-(1H-pyrazol-5-yl)-3,5-bis(1H-pyrrol-2-yl)-5-(thiadiazol-4-yl)-4-(1,3-thiazol-2-yl)-6-(2H-triazol-4-yl)cyclohexa-1,3-dien-1-yl]-1,3-oxazole?

The IUPAC name of 2-[6-(1,2-oxazol-3-yl)-2-(1H-pyrazol-5-yl)-3,5-bis(1H-pyrrol-2-yl)-5-(thiadiazol-4-yl)-4-(1,3-thiazol-2-yl)-6-(2H-triazol-4-yl)cyclohexa-1,3-dien-1-yl]-1,3-oxazole (CID 141026719) is 2-[6-(1,2-oxazol-3-yl)-2-(1H-pyrazol-5-yl)-3,5-bis(1H-pyrrol-2-yl)-5-(thiadiazol-4-yl)-4-(1,3-thiazol-2-yl)-6-(2H-triazol-4-yl)cyclohexa-1,3-dien-1-yl]-1,3-oxazole.

What is the SMILES notation for 2-[6-(1,2-oxazol-3-yl)-2-(1H-pyrazol-5-yl)-3,5-bis(1H-pyrrol-2-yl)-5-(thiadiazol-4-yl)-4-(1,3-thiazol-2-yl)-6-(2H-triazol-4-yl)cyclohexa-1,3-dien-1-yl]-1,3-oxazole?

The canonical SMILES for 2-[6-(1,2-oxazol-3-yl)-2-(1H-pyrazol-5-yl)-3,5-bis(1H-pyrrol-2-yl)-5-(thiadiazol-4-yl)-4-(1,3-thiazol-2-yl)-6-(2H-triazol-4-yl)cyclohexa-1,3-dien-1-yl]-1,3-oxazole is c1c[nH]c(C2=C(c3nccs3)C(c3csnn3)(c3ccc[nH]3)C(c3cn[nH]n3)(c3ccon3)C(c3ncco3)=C2c2ccn[nH]2)c1.

What is the InChIKey of 2-[6-(1,2-oxazol-3-yl)-2-(1H-pyrazol-5-yl)-3,5-bis(1H-pyrrol-2-yl)-5-(thiadiazol-4-yl)-4-(1,3-thiazol-2-yl)-6-(2H-triazol-4-yl)cyclohexa-1,3-dien-1-yl]-1,3-oxazole?

The InChIKey is RAPXXWZIUGUWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N12O2S2/c1-3-17(31-7-1)23-24(18-5-9-35-37-18)25(27-33-10-13-43-27)30(20-6-12-44-40-20,21-15-36-41-38-21)29(19-4-2-8-32-19,22-16-46-42-39-22)26(23)28-34-11-14-45-28/h1-16,31-32H,(H,35,37)(H,36,38,41).

What are the key properties of 2-[6-(1,2-oxazol-3-yl)-2-(1H-pyrazol-5-yl)-3,5-bis(1H-pyrrol-2-yl)-5-(thiadiazol-4-yl)-4-(1,3-thiazol-2-yl)-6-(2H-triazol-4-yl)cyclohexa-1,3-dien-1-yl]-1,3-oxazole?

2-[6-(1,2-oxazol-3-yl)-2-(1H-pyrazol-5-yl)-3,5-bis(1H-pyrrol-2-yl)-5-(thiadiazol-4-yl)-4-(1,3-thiazol-2-yl)-6-(2H-triazol-4-yl)cyclohexa-1,3-dien-1-yl]-1,3-oxazole has a molecular weight of 644.71 g/mol, XLogP of 4.98, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(1,2-oxazol-3-yl)-2-(1H-pyrazol-5-yl)-3,5-bis(1H-pyrrol-2-yl)-5-(thiadiazol-4-yl)-4-(1,3-thiazol-2-yl)-6-(2H-triazol-4-yl)cyclohexa-1,3-dien-1-yl]-1,3-oxazole is sourced from PubChem (CID 141026719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).