2-[4-[2-(1,3-benzothiazol-2-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenoxy]-2,2-difluoroacetic acid

C31H24F4NO6PS — CID 59932170

About 2-[4-[2-(1,3-benzothiazol-2-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenoxy]-2,2-difluoroacetic acid

2-[4-[2-(1,3-benzothiazol-2-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenoxy]-2,2-difluoroacetic acid (PubChem CID 59932170) has the molecular formula C31H24F4NO6PS and a molecular weight of 645.57 g/mol. Its IUPAC name is 2-[4-[2-(1,3-benzothiazol-2-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenoxy]-2,2-difluoroacetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-(1,3-benzothiazol-2-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenoxy]-2,2-difluoroacetic acid
• PubChem CID: 59932170
• Molecular Formula: C31H24F4NO6PS
• Molecular Weight: 645.57 g/mol
• Exact Mass: 645.10
• IUPAC Name: 2-[4-[2-(1,3-benzothiazol-2-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenoxy]-2,2-difluoroacetic acid
• SMILES: O=C(O)C(F)(F)Oc1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccccc2)c2nc3ccccc3s2)cc1
• InChI: InChI=1S/C31H24F4NO6PS/c32-30(33,28(37)38)42-24-16-12-21(13-17-24)19-29(22-6-2-1-3-7-22,27-36-25-8-4-5-9-26(25)44-27)18-20-10-14-23(15-11-20)31(34,35)43(39,40)41/h1-17H,18-19H2,(H,37,38)(H2,39,40,41)
• InChIKey: FQGPLQSSCZMTTI-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 116.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.57
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,3-benzothiazol-2-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenoxy]-2,2-difluoroacetic acid?

The IUPAC name of 2-[4-[2-(1,3-benzothiazol-2-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenoxy]-2,2-difluoroacetic acid (CID 59932170) is 2-[4-[2-(1,3-benzothiazol-2-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenoxy]-2,2-difluoroacetic acid.

What is the SMILES notation for 2-[4-[2-(1,3-benzothiazol-2-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenoxy]-2,2-difluoroacetic acid?

The canonical SMILES for 2-[4-[2-(1,3-benzothiazol-2-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenoxy]-2,2-difluoroacetic acid is O=C(O)C(F)(F)Oc1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccccc2)c2nc3ccccc3s2)cc1.

What is the InChIKey of 2-[4-[2-(1,3-benzothiazol-2-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenoxy]-2,2-difluoroacetic acid?

The InChIKey is FQGPLQSSCZMTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F4NO6PS/c32-30(33,28(37)38)42-24-16-12-21(13-17-24)19-29(22-6-2-1-3-7-22,27-36-25-8-4-5-9-26(25)44-27)18-20-10-14-23(15-11-20)31(34,35)43(39,40)41/h1-17H,18-19H2,(H,37,38)(H2,39,40,41).

What are the key properties of 2-[4-[2-(1,3-benzothiazol-2-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenoxy]-2,2-difluoroacetic acid?

2-[4-[2-(1,3-benzothiazol-2-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenoxy]-2,2-difluoroacetic acid has a molecular weight of 645.57 g/mol, XLogP of 7.35, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(1,3-benzothiazol-2-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenoxy]-2,2-difluoroacetic acid is sourced from PubChem (CID 59932170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).