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

C23H19ClF3N3O4S — CID 135961987

About 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-[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 135961987) has the molecular formula C23H19ClF3N3O4S and a molecular weight of 525.94 g/mol. Its IUPAC name is 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-[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: 135961987
• Molecular Formula: C23H19ClF3N3O4S
• Molecular Weight: 525.94 g/mol
• Exact Mass: 525.07
• IUPAC Name: 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: O=c1[nH]c(-c2ccc(OCc3sc(-c4ccc(C(F)(F)F)cc4)nc3CCCCO)cc2Cl)no1
• InChI: InChI=1S/C23H19ClF3N3O4S/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/h4-9,11,31H,1-3,10,12H2,(H,29,30,32)
• InChIKey: FLIUKJVNSRPNNF-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 101.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.94
LogP ≤ 5	5.72
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 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-[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 135961987) is 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-[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-[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 O=c1[nH]c(-c2ccc(OCc3sc(-c4ccc(C(F)(F)F)cc4)nc3CCCCO)cc2Cl)no1.

What is the InChIKey of 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 FLIUKJVNSRPNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3O4S/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/h4-9,11,31H,1-3,10,12H2,(H,29,30,32).

What are the key properties of 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-[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 525.94 g/mol, XLogP of 5.72, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 135961987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).