2-[3-(furan-2-yl)-1-(1H-imidazol-2-yl)-4,5-bis(1H-pyrrol-2-yl)-2-thiophen-2-yltriazolidin-4-yl]-1,3-thiazole

C24H20N8OS2 — CID 141362679

About 2-[3-(furan-2-yl)-1-(1H-imidazol-2-yl)-4,5-bis(1H-pyrrol-2-yl)-2-thiophen-2-yltriazolidin-4-yl]-1,3-thiazole

2-[3-(furan-2-yl)-1-(1H-imidazol-2-yl)-4,5-bis(1H-pyrrol-2-yl)-2-thiophen-2-yltriazolidin-4-yl]-1,3-thiazole (PubChem CID 141362679) has the molecular formula C24H20N8OS2 and a molecular weight of 500.61 g/mol. Its IUPAC name is 2-[3-(furan-2-yl)-1-(1H-imidazol-2-yl)-4,5-bis(1H-pyrrol-2-yl)-2-thiophen-2-yltriazolidin-4-yl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[3-(furan-2-yl)-1-(1H-imidazol-2-yl)-4,5-bis(1H-pyrrol-2-yl)-2-thiophen-2-yltriazolidin-4-yl]-1,3-thiazole
• PubChem CID: 141362679
• Molecular Formula: C24H20N8OS2
• Molecular Weight: 500.61 g/mol
• Exact Mass: 500.12
• IUPAC Name: 2-[3-(furan-2-yl)-1-(1H-imidazol-2-yl)-4,5-bis(1H-pyrrol-2-yl)-2-thiophen-2-yltriazolidin-4-yl]-1,3-thiazole
• SMILES: c1c[nH]c(C2N(c3ncc[nH]3)N(c3cccs3)N(c3ccco3)C2(c2ccc[nH]2)c2nccs2)c1
• InChI: InChI=1S/C24H20N8OS2/c1-5-17(25-9-1)21-24(18-6-2-10-26-18,22-27-13-16-35-22)31(19-7-3-14-33-19)32(20-8-4-15-34-20)30(21)23-28-11-12-29-23/h1-16,21,25-26H,(H,28,29)
• InChIKey: KFDHMLGMYAOFPN-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 96.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.61
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[3-(furan-2-yl)-1-(1H-imidazol-2-yl)-4,5-bis(1H-pyrrol-2-yl)-2-thiophen-2-yltriazolidin-4-yl]-1,3-thiazole (CID 141362679) is 2-[3-(furan-2-yl)-1-(1H-imidazol-2-yl)-4,5-bis(1H-pyrrol-2-yl)-2-thiophen-2-yltriazolidin-4-yl]-1,3-thiazole.

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

The canonical SMILES for 2-[3-(furan-2-yl)-1-(1H-imidazol-2-yl)-4,5-bis(1H-pyrrol-2-yl)-2-thiophen-2-yltriazolidin-4-yl]-1,3-thiazole is c1c[nH]c(C2N(c3ncc[nH]3)N(c3cccs3)N(c3ccco3)C2(c2ccc[nH]2)c2nccs2)c1.

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

The InChIKey is KFDHMLGMYAOFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N8OS2/c1-5-17(25-9-1)21-24(18-6-2-10-26-18,22-27-13-16-35-22)31(19-7-3-14-33-19)32(20-8-4-15-34-20)30(21)23-28-11-12-29-23/h1-16,21,25-26H,(H,28,29).

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

2-[3-(furan-2-yl)-1-(1H-imidazol-2-yl)-4,5-bis(1H-pyrrol-2-yl)-2-thiophen-2-yltriazolidin-4-yl]-1,3-thiazole has a molecular weight of 500.61 g/mol, XLogP of 5.53, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(furan-2-yl)-1-(1H-imidazol-2-yl)-4,5-bis(1H-pyrrol-2-yl)-2-thiophen-2-yltriazolidin-4-yl]-1,3-thiazole is sourced from PubChem (CID 141362679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).