6-(1H-benzimidazol-2-yl)-5-(1,3-benzoselenazol-2-yl)-3-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-yl)chromen-4-one

C37H19N5O3SSe — CID 141015826

About 6-(1H-benzimidazol-2-yl)-5-(1,3-benzoselenazol-2-yl)-3-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-yl)chromen-4-one

6-(1H-benzimidazol-2-yl)-5-(1,3-benzoselenazol-2-yl)-3-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-yl)chromen-4-one (PubChem CID 141015826) has the molecular formula C37H19N5O3SSe and a molecular weight of 692.62 g/mol. Its IUPAC name is 6-(1H-benzimidazol-2-yl)-5-(1,3-benzoselenazol-2-yl)-3-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-yl)chromen-4-one.

Molecular Properties

• Compound Name: 6-(1H-benzimidazol-2-yl)-5-(1,3-benzoselenazol-2-yl)-3-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-yl)chromen-4-one
• PubChem CID: 141015826
• Molecular Formula: C37H19N5O3SSe
• Molecular Weight: 692.62 g/mol
• Exact Mass: 693.04
• IUPAC Name: 6-(1H-benzimidazol-2-yl)-5-(1,3-benzoselenazol-2-yl)-3-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-yl)chromen-4-one
• SMILES: O=c1c(-c2nc3ccccc3s2)c(-c2nc3ccccc3o2)oc2ccc(-c3nc4ccccc4[nH]3)c(-c3nc4ccccc4[se]3)c12
• InChI: InChI=1S/C37H19N5O3SSe/c43-32-30-26(44-33(35-40-22-11-3-6-14-25(22)45-35)31(32)36-41-23-12-4-7-15-27(23)46-36)18-17-19(34-38-20-9-1-2-10-21(20)39-34)29(30)37-42-24-13-5-8-16-28(24)47-37/h1-18H,(H,38,39)
• InChIKey: DKSWLCLZXKZPTI-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 110.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.62
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(1H-benzimidazol-2-yl)-5-(1,3-benzoselenazol-2-yl)-3-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-yl)chromen-4-one?

The IUPAC name of 6-(1H-benzimidazol-2-yl)-5-(1,3-benzoselenazol-2-yl)-3-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-yl)chromen-4-one (CID 141015826) is 6-(1H-benzimidazol-2-yl)-5-(1,3-benzoselenazol-2-yl)-3-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-yl)chromen-4-one.

What is the SMILES notation for 6-(1H-benzimidazol-2-yl)-5-(1,3-benzoselenazol-2-yl)-3-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-yl)chromen-4-one?

The canonical SMILES for 6-(1H-benzimidazol-2-yl)-5-(1,3-benzoselenazol-2-yl)-3-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-yl)chromen-4-one is O=c1c(-c2nc3ccccc3s2)c(-c2nc3ccccc3o2)oc2ccc(-c3nc4ccccc4[nH]3)c(-c3nc4ccccc4[se]3)c12.

What is the InChIKey of 6-(1H-benzimidazol-2-yl)-5-(1,3-benzoselenazol-2-yl)-3-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-yl)chromen-4-one?

The InChIKey is DKSWLCLZXKZPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H19N5O3SSe/c43-32-30-26(44-33(35-40-22-11-3-6-14-25(22)45-35)31(32)36-41-23-12-4-7-15-27(23)46-36)18-17-19(34-38-20-9-1-2-10-21(20)39-34)29(30)37-42-24-13-5-8-16-28(24)47-37/h1-18H,(H,38,39).

What are the key properties of 6-(1H-benzimidazol-2-yl)-5-(1,3-benzoselenazol-2-yl)-3-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-yl)chromen-4-one?

6-(1H-benzimidazol-2-yl)-5-(1,3-benzoselenazol-2-yl)-3-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-yl)chromen-4-one has a molecular weight of 692.62 g/mol, XLogP of 8.69, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1H-benzimidazol-2-yl)-5-(1,3-benzoselenazol-2-yl)-3-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-yl)chromen-4-one is sourced from PubChem (CID 141015826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).