2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol

C31H36F3NOS — CID 151668856

About 2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol

2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 151668856) has the molecular formula C31H36F3NOS and a molecular weight of 527.70 g/mol. Its IUPAC name is 2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

• Compound Name: 2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol
• PubChem CID: 151668856
• Molecular Formula: C31H36F3NOS
• Molecular Weight: 527.70 g/mol
• Exact Mass: 527.25
• IUPAC Name: 2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol
• SMILES: CC(C)(C)CC(C)(C)c1cc(C2Nc3cc(C(F)(F)F)ccc3S2)c(O)c(C(C)(C)c2ccccc2)c1
• InChI: InChI=1S/C31H36F3NOS/c1-28(2,3)18-29(4,5)21-15-22(26(36)23(16-21)30(6,7)19-11-9-8-10-12-19)27-35-24-17-20(31(32,33)34)13-14-25(24)37-27/h8-17,27,35-36H,18H2,1-7H3
• InChIKey: QYCLDGPYLPLGNU-UHFFFAOYSA-N
• XLogP: 9.67
• TPSA: 32.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.70
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol?

The IUPAC name of 2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 151668856) is 2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol.

What is the SMILES notation for 2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol?

The canonical SMILES for 2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol is CC(C)(C)CC(C)(C)c1cc(C2Nc3cc(C(F)(F)F)ccc3S2)c(O)c(C(C)(C)c2ccccc2)c1.

What is the InChIKey of 2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol?

The InChIKey is QYCLDGPYLPLGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3NOS/c1-28(2,3)18-29(4,5)21-15-22(26(36)23(16-21)30(6,7)19-11-9-8-10-12-19)27-35-24-17-20(31(32,33)34)13-14-25(24)37-27/h8-17,27,35-36H,18H2,1-7H3.

What are the key properties of 2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol?

2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 527.70 g/mol, XLogP of 9.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)-2,3-dihydro-1,3-benzothiazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 151668856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).