2-[5-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)-2H-chromen-4-yl]-1,3-benzoxazole

C41H24N6O3S — CID 141303946

About 2-[5-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)-2H-chromen-4-yl]-1,3-benzoxazole

2-[5-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)-2H-chromen-4-yl]-1,3-benzoxazole (PubChem CID 141303946) has the molecular formula C41H24N6O3S and a molecular weight of 680.75 g/mol. Its IUPAC name is 2-[5-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)-2H-chromen-4-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[5-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)-2H-chromen-4-yl]-1,3-benzoxazole
• PubChem CID: 141303946
• Molecular Formula: C41H24N6O3S
• Molecular Weight: 680.75 g/mol
• Exact Mass: 680.16
• IUPAC Name: 2-[5-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)-2H-chromen-4-yl]-1,3-benzoxazole
• SMILES: c1c[nH]c(-c2ccc3c(c2-c2nc4ccccc4[nH]2)C(c2nc4ccccc4o2)=C(c2noc4ccccc24)C(c2nc4ccccc4s2)O3)c1
• InChI: InChI=1S/C41H24N6O3S/c1-6-16-29-23(10-1)37(47-50-29)36-35(40-45-27-13-4-7-17-30(27)49-40)34-31(48-38(36)41-46-28-14-5-8-18-32(28)51-41)20-19-22(24-15-9-21-42-24)33(34)39-43-25-11-2-3-12-26(25)44-39/h1-21,38,42H,(H,43,44)
• InChIKey: FVYZZWLCGAXFBH-UHFFFAOYSA-N
• XLogP: 10.21
• TPSA: 118.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.75
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)-2H-chromen-4-yl]-1,3-benzoxazole?

The IUPAC name of 2-[5-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)-2H-chromen-4-yl]-1,3-benzoxazole (CID 141303946) is 2-[5-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)-2H-chromen-4-yl]-1,3-benzoxazole.

What is the SMILES notation for 2-[5-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)-2H-chromen-4-yl]-1,3-benzoxazole?

The canonical SMILES for 2-[5-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)-2H-chromen-4-yl]-1,3-benzoxazole is c1c[nH]c(-c2ccc3c(c2-c2nc4ccccc4[nH]2)C(c2nc4ccccc4o2)=C(c2noc4ccccc24)C(c2nc4ccccc4s2)O3)c1.

What is the InChIKey of 2-[5-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)-2H-chromen-4-yl]-1,3-benzoxazole?

The InChIKey is FVYZZWLCGAXFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N6O3S/c1-6-16-29-23(10-1)37(47-50-29)36-35(40-45-27-13-4-7-17-30(27)49-40)34-31(48-38(36)41-46-28-14-5-8-18-32(28)51-41)20-19-22(24-15-9-21-42-24)33(34)39-43-25-11-2-3-12-26(25)44-39/h1-21,38,42H,(H,43,44).

What are the key properties of 2-[5-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)-2H-chromen-4-yl]-1,3-benzoxazole?

2-[5-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)-2H-chromen-4-yl]-1,3-benzoxazole has a molecular weight of 680.75 g/mol, XLogP of 10.21, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-3-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)-2H-chromen-4-yl]-1,3-benzoxazole is sourced from PubChem (CID 141303946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).