1-[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethane-1,2-diol

C36H34F6N2O3S2 — CID 91233053

About 1-[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethane-1,2-diol

1-[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethane-1,2-diol (PubChem CID 91233053) has the molecular formula C36H34F6N2O3S2 and a molecular weight of 720.80 g/mol. Its IUPAC name is 1-[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethane-1,2-diol.

Molecular Properties

• Compound Name: 1-[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethane-1,2-diol
• PubChem CID: 91233053
• Molecular Formula: C36H34F6N2O3S2
• Molecular Weight: 720.80 g/mol
• Exact Mass: 720.19
• IUPAC Name: 1-[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethane-1,2-diol
• SMILES: CCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(O)C(O)c1sc(-c2ccc(C(F)(F)F)cc2)nc1CCCOCc1ccccc1
• InChI: InChI=1S/C36H34F6N2O3S2/c1-2-3-10-27-31(48-33(43-27)23-12-16-25(17-13-23)35(37,38)39)29(45)30(46)32-28(11-7-20-47-21-22-8-5-4-6-9-22)44-34(49-32)24-14-18-26(19-15-24)36(40,41)42/h4-6,8-9,12-19,29-30,45-46H,2-3,7,10-11,20-21H2,1H3
• InChIKey: DORQWCLZVCKLQB-UHFFFAOYSA-N
• XLogP: 10.23
• TPSA: 75.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.80
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethane-1,2-diol?

The IUPAC name of 1-[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethane-1,2-diol (CID 91233053) is 1-[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethane-1,2-diol.

What is the SMILES notation for 1-[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethane-1,2-diol?

The canonical SMILES for 1-[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethane-1,2-diol is CCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(O)C(O)c1sc(-c2ccc(C(F)(F)F)cc2)nc1CCCOCc1ccccc1.

What is the InChIKey of 1-[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethane-1,2-diol?

The InChIKey is DORQWCLZVCKLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F6N2O3S2/c1-2-3-10-27-31(48-33(43-27)23-12-16-25(17-13-23)35(37,38)39)29(45)30(46)32-28(11-7-20-47-21-22-8-5-4-6-9-22)44-34(49-32)24-14-18-26(19-15-24)36(40,41)42/h4-6,8-9,12-19,29-30,45-46H,2-3,7,10-11,20-21H2,1H3.

What are the key properties of 1-[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethane-1,2-diol?

1-[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethane-1,2-diol has a molecular weight of 720.80 g/mol, XLogP of 10.23, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethane-1,2-diol is sourced from PubChem (CID 91233053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).