2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]sulfanylphenoxy]acetic acid

C34H25F6NO3S2 — CID 56941246

About 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]sulfanylphenoxy]acetic acid

2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]sulfanylphenoxy]acetic acid (PubChem CID 56941246) has the molecular formula C34H25F6NO3S2 and a molecular weight of 673.70 g/mol. Its IUPAC name is 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]sulfanylphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]sulfanylphenoxy]acetic acid
• PubChem CID: 56941246
• Molecular Formula: C34H25F6NO3S2
• Molecular Weight: 673.70 g/mol
• Exact Mass: 673.12
• IUPAC Name: 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]sulfanylphenoxy]acetic acid
• SMILES: Cc1cc(SC(Cc2ccc(-c3cc(F)c(F)c(F)c3)cc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
• InChI: InChI=1S/C34H25F6NO3S2/c1-18-13-25(11-12-28(18)44-17-30(42)43)45-29(14-20-3-5-21(6-4-20)23-15-26(35)31(37)27(36)16-23)32-19(2)41-33(46-32)22-7-9-24(10-8-22)34(38,39)40/h3-13,15-16,29H,14,17H2,1-2H3,(H,42,43)
• InChIKey: VDVKWYXYNJMMSL-UHFFFAOYSA-N
• XLogP: 10.07
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.70
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]sulfanylphenoxy]acetic acid?

The IUPAC name of 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]sulfanylphenoxy]acetic acid (CID 56941246) is 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]sulfanylphenoxy]acetic acid.

What is the SMILES notation for 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]sulfanylphenoxy]acetic acid?

The canonical SMILES for 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]sulfanylphenoxy]acetic acid is Cc1cc(SC(Cc2ccc(-c3cc(F)c(F)c(F)c3)cc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O.

What is the InChIKey of 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]sulfanylphenoxy]acetic acid?

The InChIKey is VDVKWYXYNJMMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25F6NO3S2/c1-18-13-25(11-12-28(18)44-17-30(42)43)45-29(14-20-3-5-21(6-4-20)23-15-26(35)31(37)27(36)16-23)32-19(2)41-33(46-32)22-7-9-24(10-8-22)34(38,39)40/h3-13,15-16,29H,14,17H2,1-2H3,(H,42,43).

What are the key properties of 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]sulfanylphenoxy]acetic acid?

2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]sulfanylphenoxy]acetic acid has a molecular weight of 673.70 g/mol, XLogP of 10.07, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 56941246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).