5-[2-[4-(4-fluorophenyl)phenyl]-1-[3-methyl-4-(nitromethoxy)phenyl]sulfanylethyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

C33H26F4N2O3S2 — CID 162562749

About 5-[2-[4-(4-fluorophenyl)phenyl]-1-[3-methyl-4-(nitromethoxy)phenyl]sulfanylethyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

5-[2-[4-(4-fluorophenyl)phenyl]-1-[3-methyl-4-(nitromethoxy)phenyl]sulfanylethyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole (PubChem CID 162562749) has the molecular formula C33H26F4N2O3S2 and a molecular weight of 638.71 g/mol. Its IUPAC name is 5-[2-[4-(4-fluorophenyl)phenyl]-1-[3-methyl-4-(nitromethoxy)phenyl]sulfanylethyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole.

Molecular Properties

• Compound Name: 5-[2-[4-(4-fluorophenyl)phenyl]-1-[3-methyl-4-(nitromethoxy)phenyl]sulfanylethyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
• PubChem CID: 162562749
• Molecular Formula: C33H26F4N2O3S2
• Molecular Weight: 638.71 g/mol
• Exact Mass: 638.13
• IUPAC Name: 5-[2-[4-(4-fluorophenyl)phenyl]-1-[3-methyl-4-(nitromethoxy)phenyl]sulfanylethyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
• SMILES: Cc1cc(SC(Cc2ccc(-c3ccc(F)cc3)cc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OC[N+](=O)[O-]
• InChI: InChI=1S/C33H26F4N2O3S2/c1-20-17-28(15-16-29(20)42-19-39(40)41)43-30(18-22-3-5-23(6-4-22)24-9-13-27(34)14-10-24)31-21(2)38-32(44-31)25-7-11-26(12-8-25)33(35,36)37/h3-17,30H,18-19H2,1-2H3
• InChIKey: FFNWRDRJDYKDQP-UHFFFAOYSA-N
• XLogP: 9.94
• TPSA: 65.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.71
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(4-fluorophenyl)phenyl]-1-[3-methyl-4-(nitromethoxy)phenyl]sulfanylethyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?

The IUPAC name of 5-[2-[4-(4-fluorophenyl)phenyl]-1-[3-methyl-4-(nitromethoxy)phenyl]sulfanylethyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole (CID 162562749) is 5-[2-[4-(4-fluorophenyl)phenyl]-1-[3-methyl-4-(nitromethoxy)phenyl]sulfanylethyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole.

What is the SMILES notation for 5-[2-[4-(4-fluorophenyl)phenyl]-1-[3-methyl-4-(nitromethoxy)phenyl]sulfanylethyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?

The canonical SMILES for 5-[2-[4-(4-fluorophenyl)phenyl]-1-[3-methyl-4-(nitromethoxy)phenyl]sulfanylethyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole is Cc1cc(SC(Cc2ccc(-c3ccc(F)cc3)cc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OC[N+](=O)[O-].

What is the InChIKey of 5-[2-[4-(4-fluorophenyl)phenyl]-1-[3-methyl-4-(nitromethoxy)phenyl]sulfanylethyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?

The InChIKey is FFNWRDRJDYKDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F4N2O3S2/c1-20-17-28(15-16-29(20)42-19-39(40)41)43-30(18-22-3-5-23(6-4-22)24-9-13-27(34)14-10-24)31-21(2)38-32(44-31)25-7-11-26(12-8-25)33(35,36)37/h3-17,30H,18-19H2,1-2H3.

What are the key properties of 5-[2-[4-(4-fluorophenyl)phenyl]-1-[3-methyl-4-(nitromethoxy)phenyl]sulfanylethyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?

5-[2-[4-(4-fluorophenyl)phenyl]-1-[3-methyl-4-(nitromethoxy)phenyl]sulfanylethyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole has a molecular weight of 638.71 g/mol, XLogP of 9.94, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-(4-fluorophenyl)phenyl]-1-[3-methyl-4-(nitromethoxy)phenyl]sulfanylethyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole is sourced from PubChem (CID 162562749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).