2-[4-(benzimidazol-1-yl)-5-(furan-2-yl)-3-pyridin-2-yl-2-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-1-thiophen-2-ylpyrazolidin-3-yl]-1,3-thiazole

C34H25N9OS2 — CID 141198665

About 2-[4-(benzimidazol-1-yl)-5-(furan-2-yl)-3-pyridin-2-yl-2-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-1-thiophen-2-ylpyrazolidin-3-yl]-1,3-thiazole

2-[4-(benzimidazol-1-yl)-5-(furan-2-yl)-3-pyridin-2-yl-2-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-1-thiophen-2-ylpyrazolidin-3-yl]-1,3-thiazole (PubChem CID 141198665) has the molecular formula C34H25N9OS2 and a molecular weight of 639.77 g/mol. Its IUPAC name is 2-[4-(benzimidazol-1-yl)-5-(furan-2-yl)-3-pyridin-2-yl-2-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-1-thiophen-2-ylpyrazolidin-3-yl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[4-(benzimidazol-1-yl)-5-(furan-2-yl)-3-pyridin-2-yl-2-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-1-thiophen-2-ylpyrazolidin-3-yl]-1,3-thiazole
• PubChem CID: 141198665
• Molecular Formula: C34H25N9OS2
• Molecular Weight: 639.77 g/mol
• Exact Mass: 639.16
• IUPAC Name: 2-[4-(benzimidazol-1-yl)-5-(furan-2-yl)-3-pyridin-2-yl-2-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-1-thiophen-2-ylpyrazolidin-3-yl]-1,3-thiazole
• SMILES: c1ccc(C2(c3nccs3)N(c3ncccn3)N(c3cccs3)C(c3ccco3)C2(c2ccc[nH]2)n2cnc3ccccc32)nc1
• InChI: InChI=1S/C34H25N9OS2/c1-2-10-25-24(9-1)40-23-41(25)33(27-13-5-16-36-27)30(26-11-6-20-44-26)42(29-14-7-21-45-29)43(32-38-17-8-18-39-32)34(33,31-37-19-22-46-31)28-12-3-4-15-35-28/h1-23,30,36H
• InChIKey: HGTZAYSMBIDVCC-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 104.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	639.77
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzimidazol-1-yl)-5-(furan-2-yl)-3-pyridin-2-yl-2-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-1-thiophen-2-ylpyrazolidin-3-yl]-1,3-thiazole?

The IUPAC name of 2-[4-(benzimidazol-1-yl)-5-(furan-2-yl)-3-pyridin-2-yl-2-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-1-thiophen-2-ylpyrazolidin-3-yl]-1,3-thiazole (CID 141198665) is 2-[4-(benzimidazol-1-yl)-5-(furan-2-yl)-3-pyridin-2-yl-2-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-1-thiophen-2-ylpyrazolidin-3-yl]-1,3-thiazole.

What is the SMILES notation for 2-[4-(benzimidazol-1-yl)-5-(furan-2-yl)-3-pyridin-2-yl-2-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-1-thiophen-2-ylpyrazolidin-3-yl]-1,3-thiazole?

The canonical SMILES for 2-[4-(benzimidazol-1-yl)-5-(furan-2-yl)-3-pyridin-2-yl-2-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-1-thiophen-2-ylpyrazolidin-3-yl]-1,3-thiazole is c1ccc(C2(c3nccs3)N(c3ncccn3)N(c3cccs3)C(c3ccco3)C2(c2ccc[nH]2)n2cnc3ccccc32)nc1.

What is the InChIKey of 2-[4-(benzimidazol-1-yl)-5-(furan-2-yl)-3-pyridin-2-yl-2-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-1-thiophen-2-ylpyrazolidin-3-yl]-1,3-thiazole?

The InChIKey is HGTZAYSMBIDVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25N9OS2/c1-2-10-25-24(9-1)40-23-41(25)33(27-13-5-16-36-27)30(26-11-6-20-44-26)42(29-14-7-21-45-29)43(32-38-17-8-18-39-32)34(33,31-37-19-22-46-31)28-12-3-4-15-35-28/h1-23,30,36H.

What are the key properties of 2-[4-(benzimidazol-1-yl)-5-(furan-2-yl)-3-pyridin-2-yl-2-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-1-thiophen-2-ylpyrazolidin-3-yl]-1,3-thiazole?

2-[4-(benzimidazol-1-yl)-5-(furan-2-yl)-3-pyridin-2-yl-2-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-1-thiophen-2-ylpyrazolidin-3-yl]-1,3-thiazole has a molecular weight of 639.77 g/mol, XLogP of 7.03, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(benzimidazol-1-yl)-5-(furan-2-yl)-3-pyridin-2-yl-2-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-1-thiophen-2-ylpyrazolidin-3-yl]-1,3-thiazole is sourced from PubChem (CID 141198665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).