3-[2-chloro-4-[[4-(2-methoxyethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one

C23H21ClF3N3O5S — CID 136633549

About 3-[2-chloro-4-[[4-(2-methoxyethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[2-chloro-4-[[4-(2-methoxyethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136633549) has the molecular formula C23H21ClF3N3O5S and a molecular weight of 543.95 g/mol. Its IUPAC name is 3-[2-chloro-4-[[4-(2-methoxyethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[2-chloro-4-[[4-(2-methoxyethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 136633549
• Molecular Formula: C23H21ClF3N3O5S
• Molecular Weight: 543.95 g/mol
• Exact Mass: 543.08
• IUPAC Name: 3-[2-chloro-4-[[4-(2-methoxyethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: COCCOCC1N=C(c2ccc(C(F)(F)F)cc2)SC1COc1ccc(-c2noc(=O)[nH]2)c(Cl)c1
• InChI: InChI=1S/C23H21ClF3N3O5S/c1-32-8-9-33-11-18-19(36-21(28-18)13-2-4-14(5-3-13)23(25,26)27)12-34-15-6-7-16(17(24)10-15)20-29-22(31)35-30-20/h2-7,10,18-19H,8-9,11-12H2,1H3,(H,29,30,31)
• InChIKey: NMKHMYJNEUSFCP-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 98.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.95
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(2-methoxyethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[2-chloro-4-[[4-(2-methoxyethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 136633549) is 3-[2-chloro-4-[[4-(2-methoxyethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-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-(2-methoxyethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[2-chloro-4-[[4-(2-methoxyethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one is COCCOCC1N=C(c2ccc(C(F)(F)F)cc2)SC1COc1ccc(-c2noc(=O)[nH]2)c(Cl)c1.

What is the InChIKey of 3-[2-chloro-4-[[4-(2-methoxyethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is NMKHMYJNEUSFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N3O5S/c1-32-8-9-33-11-18-19(36-21(28-18)13-2-4-14(5-3-13)23(25,26)27)12-34-15-6-7-16(17(24)10-15)20-29-22(31)35-30-20/h2-7,10,18-19H,8-9,11-12H2,1H3,(H,29,30,31).

What are the key properties of 3-[2-chloro-4-[[4-(2-methoxyethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one?

3-[2-chloro-4-[[4-(2-methoxyethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 543.95 g/mol, XLogP of 4.67, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-4-[[4-(2-methoxyethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136633549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).