2-[3-(1-benzofuran-2-yl)-1-(1H-imidazol-2-yl)-4-pyrrolidin-1-yl-5-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-2H-pyridin-2-yl]-1,3-benzothiazole

C33H25N7OS3 — CID 140992395

About 2-[3-(1-benzofuran-2-yl)-1-(1H-imidazol-2-yl)-4-pyrrolidin-1-yl-5-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-2H-pyridin-2-yl]-1,3-benzothiazole

2-[3-(1-benzofuran-2-yl)-1-(1H-imidazol-2-yl)-4-pyrrolidin-1-yl-5-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-2H-pyridin-2-yl]-1,3-benzothiazole (PubChem CID 140992395) has the molecular formula C33H25N7OS3 and a molecular weight of 631.81 g/mol. Its IUPAC name is 2-[3-(1-benzofuran-2-yl)-1-(1H-imidazol-2-yl)-4-pyrrolidin-1-yl-5-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-2H-pyridin-2-yl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[3-(1-benzofuran-2-yl)-1-(1H-imidazol-2-yl)-4-pyrrolidin-1-yl-5-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-2H-pyridin-2-yl]-1,3-benzothiazole
• PubChem CID: 140992395
• Molecular Formula: C33H25N7OS3
• Molecular Weight: 631.81 g/mol
• Exact Mass: 631.13
• IUPAC Name: 2-[3-(1-benzofuran-2-yl)-1-(1H-imidazol-2-yl)-4-pyrrolidin-1-yl-5-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-2H-pyridin-2-yl]-1,3-benzothiazole
• SMILES: c1ccc2oc(C3=C(N4CCCC4)C(c4ccsn4)=C(c4nccs4)N(c4ncc[nH]4)C3c3nc4ccccc4s3)cc2c1
• InChI: InChI=1S/C33H25N7OS3/c1-3-9-23-20(7-1)19-24(41-23)27-28(39-15-5-6-16-39)26(22-11-17-43-38-22)29(31-34-14-18-42-31)40(33-35-12-13-36-33)30(27)32-37-21-8-2-4-10-25(21)44-32/h1-4,7-14,17-19,30H,5-6,15-16H2,(H,35,36)
• InChIKey: QNQISCCIDRNCQC-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 86.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.81
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-benzofuran-2-yl)-1-(1H-imidazol-2-yl)-4-pyrrolidin-1-yl-5-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-2H-pyridin-2-yl]-1,3-benzothiazole?

The IUPAC name of 2-[3-(1-benzofuran-2-yl)-1-(1H-imidazol-2-yl)-4-pyrrolidin-1-yl-5-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-2H-pyridin-2-yl]-1,3-benzothiazole (CID 140992395) is 2-[3-(1-benzofuran-2-yl)-1-(1H-imidazol-2-yl)-4-pyrrolidin-1-yl-5-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-2H-pyridin-2-yl]-1,3-benzothiazole.

What is the SMILES notation for 2-[3-(1-benzofuran-2-yl)-1-(1H-imidazol-2-yl)-4-pyrrolidin-1-yl-5-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-2H-pyridin-2-yl]-1,3-benzothiazole?

The canonical SMILES for 2-[3-(1-benzofuran-2-yl)-1-(1H-imidazol-2-yl)-4-pyrrolidin-1-yl-5-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-2H-pyridin-2-yl]-1,3-benzothiazole is c1ccc2oc(C3=C(N4CCCC4)C(c4ccsn4)=C(c4nccs4)N(c4ncc[nH]4)C3c3nc4ccccc4s3)cc2c1.

What is the InChIKey of 2-[3-(1-benzofuran-2-yl)-1-(1H-imidazol-2-yl)-4-pyrrolidin-1-yl-5-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-2H-pyridin-2-yl]-1,3-benzothiazole?

The InChIKey is QNQISCCIDRNCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N7OS3/c1-3-9-23-20(7-1)19-24(41-23)27-28(39-15-5-6-16-39)26(22-11-17-43-38-22)29(31-34-14-18-42-31)40(33-35-12-13-36-33)30(27)32-37-21-8-2-4-10-25(21)44-32/h1-4,7-14,17-19,30H,5-6,15-16H2,(H,35,36).

What are the key properties of 2-[3-(1-benzofuran-2-yl)-1-(1H-imidazol-2-yl)-4-pyrrolidin-1-yl-5-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-2H-pyridin-2-yl]-1,3-benzothiazole?

2-[3-(1-benzofuran-2-yl)-1-(1H-imidazol-2-yl)-4-pyrrolidin-1-yl-5-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-2H-pyridin-2-yl]-1,3-benzothiazole has a molecular weight of 631.81 g/mol, XLogP of 8.32, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1-benzofuran-2-yl)-1-(1H-imidazol-2-yl)-4-pyrrolidin-1-yl-5-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)-2H-pyridin-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 140992395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).