[3-[1H-benzimidazol-2-ylmethyl(1,3-benzothiazol-2-ylmethyl)amino]propyl-(1,3-benzoxazol-2-ylmethyl)amino]methyl-hydroxyphosphinate

C28H28N6O4PS- — CID 123810237

About [3-[1H-benzimidazol-2-ylmethyl(1,3-benzothiazol-2-ylmethyl)amino]propyl-(1,3-benzoxazol-2-ylmethyl)amino]methyl-hydroxyphosphinate

[3-[1H-benzimidazol-2-ylmethyl(1,3-benzothiazol-2-ylmethyl)amino]propyl-(1,3-benzoxazol-2-ylmethyl)amino]methyl-hydroxyphosphinate (PubChem CID 123810237) has the molecular formula C28H28N6O4PS- and a molecular weight of 575.61 g/mol. Its IUPAC name is [3-[1H-benzimidazol-2-ylmethyl(1,3-benzothiazol-2-ylmethyl)amino]propyl-(1,3-benzoxazol-2-ylmethyl)amino]methyl-hydroxyphosphinate.

Molecular Properties

• Compound Name: [3-[1H-benzimidazol-2-ylmethyl(1,3-benzothiazol-2-ylmethyl)amino]propyl-(1,3-benzoxazol-2-ylmethyl)amino]methyl-hydroxyphosphinate
• PubChem CID: 123810237
• Molecular Formula: C28H28N6O4PS-
• Molecular Weight: 575.61 g/mol
• Exact Mass: 575.16
• IUPAC Name: [3-[1H-benzimidazol-2-ylmethyl(1,3-benzothiazol-2-ylmethyl)amino]propyl-(1,3-benzoxazol-2-ylmethyl)amino]methyl-hydroxyphosphinate
• SMILES: O=P([O-])(O)CN(CCCN(Cc1nc2ccccc2[nH]1)Cc1nc2ccccc2s1)Cc1nc2ccccc2o1
• InChI: InChI=1S/C28H29N6O4PS/c35-39(36,37)19-34(17-27-31-22-10-3-5-12-24(22)38-27)15-7-14-33(16-26-29-20-8-1-2-9-21(20)30-26)18-28-32-23-11-4-6-13-25(23)40-28/h1-6,8-13H,7,14-19H2,(H,29,30)(H2,35,36,37)/p-1
• InChIKey: GZXKMAOQKZEFCD-UHFFFAOYSA-M
• XLogP: 4.71
• TPSA: 134.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.61
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[1H-benzimidazol-2-ylmethyl(1,3-benzothiazol-2-ylmethyl)amino]propyl-(1,3-benzoxazol-2-ylmethyl)amino]methyl-hydroxyphosphinate?

The IUPAC name of [3-[1H-benzimidazol-2-ylmethyl(1,3-benzothiazol-2-ylmethyl)amino]propyl-(1,3-benzoxazol-2-ylmethyl)amino]methyl-hydroxyphosphinate (CID 123810237) is [3-[1H-benzimidazol-2-ylmethyl(1,3-benzothiazol-2-ylmethyl)amino]propyl-(1,3-benzoxazol-2-ylmethyl)amino]methyl-hydroxyphosphinate.

What is the SMILES notation for [3-[1H-benzimidazol-2-ylmethyl(1,3-benzothiazol-2-ylmethyl)amino]propyl-(1,3-benzoxazol-2-ylmethyl)amino]methyl-hydroxyphosphinate?

The canonical SMILES for [3-[1H-benzimidazol-2-ylmethyl(1,3-benzothiazol-2-ylmethyl)amino]propyl-(1,3-benzoxazol-2-ylmethyl)amino]methyl-hydroxyphosphinate is O=P([O-])(O)CN(CCCN(Cc1nc2ccccc2[nH]1)Cc1nc2ccccc2s1)Cc1nc2ccccc2o1.

What is the InChIKey of [3-[1H-benzimidazol-2-ylmethyl(1,3-benzothiazol-2-ylmethyl)amino]propyl-(1,3-benzoxazol-2-ylmethyl)amino]methyl-hydroxyphosphinate?

The InChIKey is GZXKMAOQKZEFCD-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H29N6O4PS/c35-39(36,37)19-34(17-27-31-22-10-3-5-12-24(22)38-27)15-7-14-33(16-26-29-20-8-1-2-9-21(20)30-26)18-28-32-23-11-4-6-13-25(23)40-28/h1-6,8-13H,7,14-19H2,(H,29,30)(H2,35,36,37)/p-1.

What are the key properties of [3-[1H-benzimidazol-2-ylmethyl(1,3-benzothiazol-2-ylmethyl)amino]propyl-(1,3-benzoxazol-2-ylmethyl)amino]methyl-hydroxyphosphinate?

[3-[1H-benzimidazol-2-ylmethyl(1,3-benzothiazol-2-ylmethyl)amino]propyl-(1,3-benzoxazol-2-ylmethyl)amino]methyl-hydroxyphosphinate has a molecular weight of 575.61 g/mol, XLogP of 4.71, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1H-benzimidazol-2-ylmethyl(1,3-benzothiazol-2-ylmethyl)amino]propyl-(1,3-benzoxazol-2-ylmethyl)amino]methyl-hydroxyphosphinate is sourced from PubChem (CID 123810237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).