2-[4-[2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid;2-[4-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-methyl-2-(4-methylphenyl)-1,3-selenazol-5-yl]-2-(4-phenylphenyl)ethyl]sulfanylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-methyl-2-(4-methylphenyl)-1,3-selenazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]sulfanylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-2-[6-(4-methylphenyl)-3-pyridinyl]ethyl]sulfanylphenoxy]acetic acid

C167H147ClF5N7O16S8Se2 — CID 158939004

About 2-[4-[2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid;2-[4-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-methyl-2-(4-methylphenyl)-1,3-selenazol-5-yl]-2-(4-phenylphenyl)ethyl]sulfanylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-methyl-2-(4-methylphenyl)-1,3-selenazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]sulfanylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-2-[6-(4-methylphenyl)-3-pyridinyl]ethyl]sulfanylphenoxy]acetic acid

2-[4-[2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid;2-[4-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-methyl-2-(4-methylphenyl)-1,3-selenazol-5-yl]-2-(4-phenylphenyl)ethyl]sulfanylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-methyl-2-(4-methylphenyl)-1,3-selenazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]sulfanylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-2-[6-(4-methylphenyl)-3-pyridinyl]ethyl]sulfanylphenoxy]acetic acid (PubChem CID 158939004) has the molecular formula C167H147ClF5N7O16S8Se2 and a molecular weight of 3052.94 g/mol. Its IUPAC name is 2-[4-[2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid;2-[4-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-methyl-2-(4-methylphenyl)-1,3-selenazol-5-yl]-2-(4-phenylphenyl)ethyl]sulfanylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-methyl-2-(4-methylphenyl)-1,3-selenazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]sulfanylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-2-[6-(4-methylphenyl)-3-pyridinyl]ethyl]sulfanylphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid;2-[4-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-methyl-2-(4-methylphenyl)-1,3-selenazol-5-yl]-2-(4-phenylphenyl)ethyl]sulfanylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-methyl-2-(4-methylphenyl)-1,3-selenazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]sulfanylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-2-[6-(4-methylphenyl)-3-pyridinyl]ethyl]sulfanylphenoxy]acetic acid
• PubChem CID: 158939004
• Molecular Formula: C167H147ClF5N7O16S8Se2
• Molecular Weight: 3052.94 g/mol
• Exact Mass: 3051.66
• IUPAC Name: 2-[4-[2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid;2-[4-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-methyl-2-(4-methylphenyl)-1,3-selenazol-5-yl]-2-(4-phenylphenyl)ethyl]sulfanylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-methyl-2-(4-methylphenyl)-1,3-selenazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]sulfanylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-2-[6-(4-methylphenyl)-3-pyridinyl]ethyl]sulfanylphenoxy]acetic acid
• SMILES: Cc1ccc(-c2ccc(CC(Sc3ccc(OCC(=O)O)c(C)c3)c3sc(-c4ccc(C)cc4)nc3C)cn2)cc1.Cc1ccc(-c2nc(C)c(C(Cc3cc(-c4ccc(F)cc4)no3)Sc3ccc(OCC(=O)O)c(C)c3)s2)cc1.Cc1ccc(-c2nc(C)c(C(Cc3ccc(-c4cc(F)c(F)c(F)c4)cc3)Sc3ccc(OCC(=O)O)c(C)c3)[se]2)cc1.Cc1ccc(-c2nc(C)c(C(Cc3ccc(-c4ccc(F)c(Cl)c4)cc3)Sc3ccc(OCC(=O)O)c(C)c3)s2)cc1.Cc1ccc(-c2nc(C)c(C(Cc3ccc(-c4ccccc4)cc3)Sc3ccc(OCC(=O)O)c(C)c3)[se]2)cc1
• InChI: InChI=1S/C34H29ClFNO3S2.C34H28F3NO3SSe.C34H32N2O3S2.C34H31NO3SSe.C31H27FN2O4S2/c1-20-4-8-25(9-5-20)34-37-22(3)33(42-34)31(41-27-13-15-30(21(2)16-27)40-19-32(38)39)17-23-6-10-24(11-7-23)26-12-14-29(36)28(35)18-26;1-19-4-8-24(9-5-19)34-38-21(3)33(43-34)30(42-26-12-13-29(20(2)14-26)41-18-31(39)40)15-22-6-10-23(11-7-22)25-16-27(35)32(37)28(36)17-25;1-21-5-10-26(11-6-21)29-15-9-25(19-35-29)18-31(40-28-14-16-30(23(3)17-28)39-20-32(37)38)33-24(4)36-34(41-33)27-12-7-22(2)8-13-27;1-22-9-13-28(14-10-22)34-35-24(3)33(40-34)31(39-29-17-18-30(23(2)19-29)38-21-32(36)37)20-25-11-15-27(16-12-25)26-7-5-4-6-8-26;1-18-4-6-22(7-5-18)31-33-20(3)30(40-31)28(39-25-12-13-27(19(2)14-25)37-17-29(35)36)16-24-15-26(34-38-24)21-8-10-23(32)11-9-21/h4-16,18,31H,17,19H2,1-3H3,(H,38,39);4-14,16-17,30H,15,18H2,1-3H3,(H,39,40);5-17,19,31H,18,20H2,1-4H3,(H,37,38);4-19,31H,20-21H2,1-3H3,(H,36,37);4-15,28H,16-17H2,1-3H3,(H,35,36)
• InChIKey: JJZZTVLJGFSXOL-UHFFFAOYSA-N
• XLogP: 42.74
• TPSA: 336.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 50
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3052.94
LogP ≤ 5	42.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid;2-[4-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-methyl-2-(4-methylphenyl)-1,3-selenazol-5-yl]-2-(4-phenylphenyl)ethyl]sulfanylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-methyl-2-(4-methylphenyl)-1,3-selenazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]sulfanylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-2-[6-(4-methylphenyl)-3-pyridinyl]ethyl]sulfanylphenoxy]acetic acid?

The IUPAC name of 2-[4-[2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid;2-[4-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-methyl-2-(4-methylphenyl)-1,3-selenazol-5-yl]-2-(4-phenylphenyl)ethyl]sulfanylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-methyl-2-(4-methylphenyl)-1,3-selenazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]sulfanylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-2-[6-(4-methylphenyl)-3-pyridinyl]ethyl]sulfanylphenoxy]acetic acid (CID 158939004) is 2-[4-[2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid;2-[4-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-methyl-2-(4-methylphenyl)-1,3-selenazol-5-yl]-2-(4-phenylphenyl)ethyl]sulfanylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-methyl-2-(4-methylphenyl)-1,3-selenazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]sulfanylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-2-[6-(4-methylphenyl)-3-pyridinyl]ethyl]sulfanylphenoxy]acetic acid.

What is the SMILES notation for 2-[4-[2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid;2-[4-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-methyl-2-(4-methylphenyl)-1,3-selenazol-5-yl]-2-(4-phenylphenyl)ethyl]sulfanylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-methyl-2-(4-methylphenyl)-1,3-selenazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]sulfanylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-2-[6-(4-methylphenyl)-3-pyridinyl]ethyl]sulfanylphenoxy]acetic acid?

The canonical SMILES for 2-[4-[2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid;2-[4-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-methyl-2-(4-methylphenyl)-1,3-selenazol-5-yl]-2-(4-phenylphenyl)ethyl]sulfanylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-methyl-2-(4-methylphenyl)-1,3-selenazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]sulfanylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-2-[6-(4-methylphenyl)-3-pyridinyl]ethyl]sulfanylphenoxy]acetic acid is Cc1ccc(-c2ccc(CC(Sc3ccc(OCC(=O)O)c(C)c3)c3sc(-c4ccc(C)cc4)nc3C)cn2)cc1.Cc1ccc(-c2nc(C)c(C(Cc3cc(-c4ccc(F)cc4)no3)Sc3ccc(OCC(=O)O)c(C)c3)s2)cc1.Cc1ccc(-c2nc(C)c(C(Cc3ccc(-c4cc(F)c(F)c(F)c4)cc3)Sc3ccc(OCC(=O)O)c(C)c3)[se]2)cc1.Cc1ccc(-c2nc(C)c(C(Cc3ccc(-c4ccc(F)c(Cl)c4)cc3)Sc3ccc(OCC(=O)O)c(C)c3)s2)cc1.Cc1ccc(-c2nc(C)c(C(Cc3ccc(-c4ccccc4)cc3)Sc3ccc(OCC(=O)O)c(C)c3)[se]2)cc1.

What is the InChIKey of 2-[4-[2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid;2-[4-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-methyl-2-(4-methylphenyl)-1,3-selenazol-5-yl]-2-(4-phenylphenyl)ethyl]sulfanylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-methyl-2-(4-methylphenyl)-1,3-selenazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]sulfanylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-2-[6-(4-methylphenyl)-3-pyridinyl]ethyl]sulfanylphenoxy]acetic acid?

The InChIKey is JJZZTVLJGFSXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClFNO3S2.C34H28F3NO3SSe.C34H32N2O3S2.C34H31NO3SSe.C31H27FN2O4S2/c1-20-4-8-25(9-5-20)34-37-22(3)33(42-34)31(41-27-13-15-30(21(2)16-27)40-19-32(38)39)17-23-6-10-24(11-7-23)26-12-14-29(36)28(35)18-26;1-19-4-8-24(9-5-19)34-38-21(3)33(43-34)30(42-26-12-13-29(20(2)14-26)41-18-31(39)40)15-22-6-10-23(11-7-22)25-16-27(35)32(37)28(36)17-25;1-21-5-10-26(11-6-21)29-15-9-25(19-35-29)18-31(40-28-14-16-30(23(3)17-28)39-20-32(37)38)33-24(4)36-34(41-33)27-12-7-22(2)8-13-27;1-22-9-13-28(14-10-22)34-35-24(3)33(40-34)31(39-29-17-18-30(23(2)19-29)38-21-32(36)37)20-25-11-15-27(16-12-25)26-7-5-4-6-8-26;1-18-4-6-22(7-5-18)31-33-20(3)30(40-31)28(39-25-12-13-27(19(2)14-25)37-17-29(35)36)16-24-15-26(34-38-24)21-8-10-23(32)11-9-21/h4-16,18,31H,17,19H2,1-3H3,(H,38,39);4-14,16-17,30H,15,18H2,1-3H3,(H,39,40);5-17,19,31H,18,20H2,1-4H3,(H,37,38);4-19,31H,20-21H2,1-3H3,(H,36,37);4-15,28H,16-17H2,1-3H3,(H,35,36).

What are the key properties of 2-[4-[2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid;2-[4-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-methyl-2-(4-methylphenyl)-1,3-selenazol-5-yl]-2-(4-phenylphenyl)ethyl]sulfanylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-methyl-2-(4-methylphenyl)-1,3-selenazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]sulfanylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-2-[6-(4-methylphenyl)-3-pyridinyl]ethyl]sulfanylphenoxy]acetic acid?

2-[4-[2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid;2-[4-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-methyl-2-(4-methylphenyl)-1,3-selenazol-5-yl]-2-(4-phenylphenyl)ethyl]sulfanylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-methyl-2-(4-methylphenyl)-1,3-selenazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]sulfanylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-2-[6-(4-methylphenyl)-3-pyridinyl]ethyl]sulfanylphenoxy]acetic acid has a molecular weight of 3052.94 g/mol, XLogP of 42.74, 50 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-(3-chloro-4-fluorophenyl)phenyl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid;2-[4-[2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-methyl-2-(4-methylphenyl)-1,3-selenazol-5-yl]-2-(4-phenylphenyl)ethyl]sulfanylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-methyl-2-(4-methylphenyl)-1,3-selenazol-5-yl]-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]sulfanylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-2-[6-(4-methylphenyl)-3-pyridinyl]ethyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 158939004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).