3-[4-[[4-but-3-enyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one;3-[2-chloro-4-[[4-(4-hydroxybutyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one

C46H36Cl2F6N6O7S2 — CID 158240842

About 3-[4-[[4-but-3-enyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one;3-[2-chloro-4-[[4-(4-hydroxybutyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[4-[[4-but-3-enyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one;3-[2-chloro-4-[[4-(4-hydroxybutyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 158240842) has the molecular formula C46H36Cl2F6N6O7S2 and a molecular weight of 1033.86 g/mol. Its IUPAC name is 3-[4-[[4-but-3-enyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one;3-[2-chloro-4-[[4-(4-hydroxybutyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[4-[[4-but-3-enyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one;3-[2-chloro-4-[[4-(4-hydroxybutyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 158240842
• Molecular Formula: C46H36Cl2F6N6O7S2
• Molecular Weight: 1033.86 g/mol
• Exact Mass: 1032.14
• IUPAC Name: 3-[4-[[4-but-3-enyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one;3-[2-chloro-4-[[4-(4-hydroxybutyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: C=CCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(-c2noc(=O)[nH]2)c(Cl)c1.O=c1[nH]c(-c2ccc(OCc3sc(-c4ccc(C(F)(F)F)cc4)nc3CCCCO)cc2Cl)no1
• InChI: InChI=1S/C23H19ClF3N3O4S.C23H17ClF3N3O3S/c24-17-11-15(8-9-16(17)20-29-22(32)34-30-20)33-12-19-18(3-1-2-10-31)28-21(35-19)13-4-6-14(7-5-13)23(25,26)27;1-2-3-4-18-19(34-21(28-18)13-5-7-14(8-6-13)23(25,26)27)12-32-15-9-10-16(17(24)11-15)20-29-22(31)33-30-20/h4-9,11,31H,1-3,10,12H2,(H,29,30,32);2,5-11H,1,3-4,12H2,(H,29,30,31)
• InChIKey: GFNCHTLHPKAQNB-UHFFFAOYSA-N
• XLogP: 12.24
• TPSA: 182.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.86
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-but-3-enyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one;3-[2-chloro-4-[[4-(4-hydroxybutyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[4-[[4-but-3-enyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one;3-[2-chloro-4-[[4-(4-hydroxybutyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 158240842) is 3-[4-[[4-but-3-enyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one;3-[2-chloro-4-[[4-(4-hydroxybutyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[4-[[4-but-3-enyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one;3-[2-chloro-4-[[4-(4-hydroxybutyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[4-[[4-but-3-enyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one;3-[2-chloro-4-[[4-(4-hydroxybutyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one is C=CCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(-c2noc(=O)[nH]2)c(Cl)c1.O=c1[nH]c(-c2ccc(OCc3sc(-c4ccc(C(F)(F)F)cc4)nc3CCCCO)cc2Cl)no1.

What is the InChIKey of 3-[4-[[4-but-3-enyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one;3-[2-chloro-4-[[4-(4-hydroxybutyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is GFNCHTLHPKAQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3O4S.C23H17ClF3N3O3S/c24-17-11-15(8-9-16(17)20-29-22(32)34-30-20)33-12-19-18(3-1-2-10-31)28-21(35-19)13-4-6-14(7-5-13)23(25,26)27;1-2-3-4-18-19(34-21(28-18)13-5-7-14(8-6-13)23(25,26)27)12-32-15-9-10-16(17(24)11-15)20-29-22(31)33-30-20/h4-9,11,31H,1-3,10,12H2,(H,29,30,32);2,5-11H,1,3-4,12H2,(H,29,30,31).

What are the key properties of 3-[4-[[4-but-3-enyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one;3-[2-chloro-4-[[4-(4-hydroxybutyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one?

3-[4-[[4-but-3-enyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one;3-[2-chloro-4-[[4-(4-hydroxybutyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 1033.86 g/mol, XLogP of 12.24, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-but-3-enyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one;3-[2-chloro-4-[[4-(4-hydroxybutyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 158240842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).