2-[5-(1H-imidazol-2-yl)-1,5-dipyridin-2-yl-2-pyrimidin-2-yl-4-thiophen-2-yl-4-(2H-triazol-4-yl)pyrrol-3-yl]-1,3-thiazole

C30H21N11S2 — CID 141275795

About 2-[5-(1H-imidazol-2-yl)-1,5-dipyridin-2-yl-2-pyrimidin-2-yl-4-thiophen-2-yl-4-(2H-triazol-4-yl)pyrrol-3-yl]-1,3-thiazole

2-[5-(1H-imidazol-2-yl)-1,5-dipyridin-2-yl-2-pyrimidin-2-yl-4-thiophen-2-yl-4-(2H-triazol-4-yl)pyrrol-3-yl]-1,3-thiazole (PubChem CID 141275795) has the molecular formula C30H21N11S2 and a molecular weight of 599.71 g/mol. Its IUPAC name is 2-[5-(1H-imidazol-2-yl)-1,5-dipyridin-2-yl-2-pyrimidin-2-yl-4-thiophen-2-yl-4-(2H-triazol-4-yl)pyrrol-3-yl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[5-(1H-imidazol-2-yl)-1,5-dipyridin-2-yl-2-pyrimidin-2-yl-4-thiophen-2-yl-4-(2H-triazol-4-yl)pyrrol-3-yl]-1,3-thiazole
• PubChem CID: 141275795
• Molecular Formula: C30H21N11S2
• Molecular Weight: 599.71 g/mol
• Exact Mass: 599.14
• IUPAC Name: 2-[5-(1H-imidazol-2-yl)-1,5-dipyridin-2-yl-2-pyrimidin-2-yl-4-thiophen-2-yl-4-(2H-triazol-4-yl)pyrrol-3-yl]-1,3-thiazole
• SMILES: c1ccc(N2C(c3ncccn3)=C(c3nccs3)C(c3cn[nH]n3)(c3cccs3)C2(c2ccccn2)c2ncc[nH]2)nc1
• InChI: InChI=1S/C30H21N11S2/c1-3-10-31-20(7-1)30(28-36-14-15-37-28)29(21-19-38-40-39-21,22-8-5-17-42-22)24(27-35-16-18-43-27)25(26-33-12-6-13-34-26)41(30)23-9-2-4-11-32-23/h1-19H,(H,36,37)(H,38,39,40)
• InChIKey: KAAKQJHXAWLUOY-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 137.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.71
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[5-(1H-imidazol-2-yl)-1,5-dipyridin-2-yl-2-pyrimidin-2-yl-4-thiophen-2-yl-4-(2H-triazol-4-yl)pyrrol-3-yl]-1,3-thiazole (CID 141275795) is 2-[5-(1H-imidazol-2-yl)-1,5-dipyridin-2-yl-2-pyrimidin-2-yl-4-thiophen-2-yl-4-(2H-triazol-4-yl)pyrrol-3-yl]-1,3-thiazole.

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

The canonical SMILES for 2-[5-(1H-imidazol-2-yl)-1,5-dipyridin-2-yl-2-pyrimidin-2-yl-4-thiophen-2-yl-4-(2H-triazol-4-yl)pyrrol-3-yl]-1,3-thiazole is c1ccc(N2C(c3ncccn3)=C(c3nccs3)C(c3cn[nH]n3)(c3cccs3)C2(c2ccccn2)c2ncc[nH]2)nc1.

What is the InChIKey of 2-[5-(1H-imidazol-2-yl)-1,5-dipyridin-2-yl-2-pyrimidin-2-yl-4-thiophen-2-yl-4-(2H-triazol-4-yl)pyrrol-3-yl]-1,3-thiazole?

The InChIKey is KAAKQJHXAWLUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N11S2/c1-3-10-31-20(7-1)30(28-36-14-15-37-28)29(21-19-38-40-39-21,22-8-5-17-42-22)24(27-35-16-18-43-27)25(26-33-12-6-13-34-26)41(30)23-9-2-4-11-32-23/h1-19H,(H,36,37)(H,38,39,40).

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

2-[5-(1H-imidazol-2-yl)-1,5-dipyridin-2-yl-2-pyrimidin-2-yl-4-thiophen-2-yl-4-(2H-triazol-4-yl)pyrrol-3-yl]-1,3-thiazole has a molecular weight of 599.71 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(1H-imidazol-2-yl)-1,5-dipyridin-2-yl-2-pyrimidin-2-yl-4-thiophen-2-yl-4-(2H-triazol-4-yl)pyrrol-3-yl]-1,3-thiazole is sourced from PubChem (CID 141275795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).