4-[1-(furan-2-yl)-4-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-1,1-bis(1H-pyrrol-2-yl)-5-thiophen-2-yl-1,3-thiazol-1-yl]oxadiazole

C27H21N9O2S2 — CID 141071378

About 4-[1-(furan-2-yl)-4-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-1,1-bis(1H-pyrrol-2-yl)-5-thiophen-2-yl-1,3-thiazol-1-yl]oxadiazole

4-[1-(furan-2-yl)-4-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-1,1-bis(1H-pyrrol-2-yl)-5-thiophen-2-yl-1,3-thiazol-1-yl]oxadiazole (PubChem CID 141071378) has the molecular formula C27H21N9O2S2 and a molecular weight of 567.66 g/mol. Its IUPAC name is 4-[1-(furan-2-yl)-4-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-1,1-bis(1H-pyrrol-2-yl)-5-thiophen-2-yl-1,3-thiazol-1-yl]oxadiazole.

Molecular Properties

• Compound Name: 4-[1-(furan-2-yl)-4-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-1,1-bis(1H-pyrrol-2-yl)-5-thiophen-2-yl-1,3-thiazol-1-yl]oxadiazole
• PubChem CID: 141071378
• Molecular Formula: C27H21N9O2S2
• Molecular Weight: 567.66 g/mol
• Exact Mass: 567.13
• IUPAC Name: 4-[1-(furan-2-yl)-4-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-1,1-bis(1H-pyrrol-2-yl)-5-thiophen-2-yl-1,3-thiazol-1-yl]oxadiazole
• SMILES: c1c[nH]c(S2(c3conn3)(c3ccc[nH]3)(c3ccco3)C(c3ccn[nH]3)=NC(c3ncc[nH]3)=C2c2cccs2)c1
• InChI: InChI=1S/C27H21N9O2S2/c1-6-20(28-10-1)40(21-7-2-11-29-21,22-17-38-36-35-22,23-8-3-15-37-23)25(19-5-4-16-39-19)24(26-30-13-14-31-26)33-27(40)18-9-12-32-34-18/h1-17,28-29H,(H,30,31)(H,32,34)
• InChIKey: JBAWYXNMMOIWAO-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 153.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.66
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[1-(furan-2-yl)-4-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-1,1-bis(1H-pyrrol-2-yl)-5-thiophen-2-yl-1,3-thiazol-1-yl]oxadiazole?

The IUPAC name of 4-[1-(furan-2-yl)-4-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-1,1-bis(1H-pyrrol-2-yl)-5-thiophen-2-yl-1,3-thiazol-1-yl]oxadiazole (CID 141071378) is 4-[1-(furan-2-yl)-4-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-1,1-bis(1H-pyrrol-2-yl)-5-thiophen-2-yl-1,3-thiazol-1-yl]oxadiazole.

What is the SMILES notation for 4-[1-(furan-2-yl)-4-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-1,1-bis(1H-pyrrol-2-yl)-5-thiophen-2-yl-1,3-thiazol-1-yl]oxadiazole?

The canonical SMILES for 4-[1-(furan-2-yl)-4-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-1,1-bis(1H-pyrrol-2-yl)-5-thiophen-2-yl-1,3-thiazol-1-yl]oxadiazole is c1c[nH]c(S2(c3conn3)(c3ccc[nH]3)(c3ccco3)C(c3ccn[nH]3)=NC(c3ncc[nH]3)=C2c2cccs2)c1.

What is the InChIKey of 4-[1-(furan-2-yl)-4-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-1,1-bis(1H-pyrrol-2-yl)-5-thiophen-2-yl-1,3-thiazol-1-yl]oxadiazole?

The InChIKey is JBAWYXNMMOIWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N9O2S2/c1-6-20(28-10-1)40(21-7-2-11-29-21,22-17-38-36-35-22,23-8-3-15-37-23)25(19-5-4-16-39-19)24(26-30-13-14-31-26)33-27(40)18-9-12-32-34-18/h1-17,28-29H,(H,30,31)(H,32,34).

What are the key properties of 4-[1-(furan-2-yl)-4-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-1,1-bis(1H-pyrrol-2-yl)-5-thiophen-2-yl-1,3-thiazol-1-yl]oxadiazole?

4-[1-(furan-2-yl)-4-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-1,1-bis(1H-pyrrol-2-yl)-5-thiophen-2-yl-1,3-thiazol-1-yl]oxadiazole has a molecular weight of 567.66 g/mol, XLogP of 6.23, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(furan-2-yl)-4-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-1,1-bis(1H-pyrrol-2-yl)-5-thiophen-2-yl-1,3-thiazol-1-yl]oxadiazole is sourced from PubChem (CID 141071378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).