2-[3-(1H-imidazol-2-yl)-5-pyrazin-2-yl-3-pyridin-2-yl-2-thiophen-2-yl-4-(2H-triazol-4-yl)furan-2-yl]-1,3-benzothiazole

C29H19N9OS2 — CID 141152585

About 2-[3-(1H-imidazol-2-yl)-5-pyrazin-2-yl-3-pyridin-2-yl-2-thiophen-2-yl-4-(2H-triazol-4-yl)furan-2-yl]-1,3-benzothiazole

2-[3-(1H-imidazol-2-yl)-5-pyrazin-2-yl-3-pyridin-2-yl-2-thiophen-2-yl-4-(2H-triazol-4-yl)furan-2-yl]-1,3-benzothiazole (PubChem CID 141152585) has the molecular formula C29H19N9OS2 and a molecular weight of 573.67 g/mol. Its IUPAC name is 2-[3-(1H-imidazol-2-yl)-5-pyrazin-2-yl-3-pyridin-2-yl-2-thiophen-2-yl-4-(2H-triazol-4-yl)furan-2-yl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[3-(1H-imidazol-2-yl)-5-pyrazin-2-yl-3-pyridin-2-yl-2-thiophen-2-yl-4-(2H-triazol-4-yl)furan-2-yl]-1,3-benzothiazole
• PubChem CID: 141152585
• Molecular Formula: C29H19N9OS2
• Molecular Weight: 573.67 g/mol
• Exact Mass: 573.12
• IUPAC Name: 2-[3-(1H-imidazol-2-yl)-5-pyrazin-2-yl-3-pyridin-2-yl-2-thiophen-2-yl-4-(2H-triazol-4-yl)furan-2-yl]-1,3-benzothiazole
• SMILES: c1ccc(C2(c3ncc[nH]3)C(c3cn[nH]n3)=C(c3cnccn3)OC2(c2cccs2)c2nc3ccccc3s2)nc1
• InChI: InChI=1S/C29H19N9OS2/c1-2-7-21-18(6-1)36-27(41-21)29(23-9-5-15-40-23)28(26-33-13-14-34-26,22-8-3-4-10-32-22)24(19-17-35-38-37-19)25(39-29)20-16-30-11-12-31-20/h1-17H,(H,33,34)(H,35,37,38)
• InChIKey: HYJZZKGDGOUWRY-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 131.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.67
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-imidazol-2-yl)-5-pyrazin-2-yl-3-pyridin-2-yl-2-thiophen-2-yl-4-(2H-triazol-4-yl)furan-2-yl]-1,3-benzothiazole?

The IUPAC name of 2-[3-(1H-imidazol-2-yl)-5-pyrazin-2-yl-3-pyridin-2-yl-2-thiophen-2-yl-4-(2H-triazol-4-yl)furan-2-yl]-1,3-benzothiazole (CID 141152585) is 2-[3-(1H-imidazol-2-yl)-5-pyrazin-2-yl-3-pyridin-2-yl-2-thiophen-2-yl-4-(2H-triazol-4-yl)furan-2-yl]-1,3-benzothiazole.

What is the SMILES notation for 2-[3-(1H-imidazol-2-yl)-5-pyrazin-2-yl-3-pyridin-2-yl-2-thiophen-2-yl-4-(2H-triazol-4-yl)furan-2-yl]-1,3-benzothiazole?

The canonical SMILES for 2-[3-(1H-imidazol-2-yl)-5-pyrazin-2-yl-3-pyridin-2-yl-2-thiophen-2-yl-4-(2H-triazol-4-yl)furan-2-yl]-1,3-benzothiazole is c1ccc(C2(c3ncc[nH]3)C(c3cn[nH]n3)=C(c3cnccn3)OC2(c2cccs2)c2nc3ccccc3s2)nc1.

What is the InChIKey of 2-[3-(1H-imidazol-2-yl)-5-pyrazin-2-yl-3-pyridin-2-yl-2-thiophen-2-yl-4-(2H-triazol-4-yl)furan-2-yl]-1,3-benzothiazole?

The InChIKey is HYJZZKGDGOUWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N9OS2/c1-2-7-21-18(6-1)36-27(41-21)29(23-9-5-15-40-23)28(26-33-13-14-34-26,22-8-3-4-10-32-22)24(19-17-35-38-37-19)25(39-29)20-16-30-11-12-31-20/h1-17H,(H,33,34)(H,35,37,38).

What are the key properties of 2-[3-(1H-imidazol-2-yl)-5-pyrazin-2-yl-3-pyridin-2-yl-2-thiophen-2-yl-4-(2H-triazol-4-yl)furan-2-yl]-1,3-benzothiazole?

2-[3-(1H-imidazol-2-yl)-5-pyrazin-2-yl-3-pyridin-2-yl-2-thiophen-2-yl-4-(2H-triazol-4-yl)furan-2-yl]-1,3-benzothiazole has a molecular weight of 573.67 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1H-imidazol-2-yl)-5-pyrazin-2-yl-3-pyridin-2-yl-2-thiophen-2-yl-4-(2H-triazol-4-yl)furan-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 141152585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).