N-[[2-chloro-4-[5-(3,5-dibromo-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-methylbutanethioamide

C22H19Br2ClF4N2OS — CID 53379110

About N-[[2-chloro-4-[5-(3,5-dibromo-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-methylbutanethioamide

N-[[2-chloro-4-[5-(3,5-dibromo-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-methylbutanethioamide (PubChem CID 53379110) has the molecular formula C22H19Br2ClF4N2OS and a molecular weight of 630.73 g/mol. Its IUPAC name is N-[[2-chloro-4-[5-(3,5-dibromo-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-methylbutanethioamide.

Molecular Properties

• Compound Name: N-[[2-chloro-4-[5-(3,5-dibromo-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-methylbutanethioamide
• PubChem CID: 53379110
• Molecular Formula: C22H19Br2ClF4N2OS
• Molecular Weight: 630.73 g/mol
• Exact Mass: 627.92
• IUPAC Name: N-[[2-chloro-4-[5-(3,5-dibromo-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-methylbutanethioamide
• SMILES: CC(C)CC(=S)NCc1ccc(C2=NOC(c3cc(Br)c(F)c(Br)c3)(C(F)(F)F)C2)cc1Cl
• InChI: InChI=1S/C22H19Br2ClF4N2OS/c1-11(2)5-19(33)30-10-13-4-3-12(6-17(13)25)18-9-21(32-31-18,22(27,28)29)14-7-15(23)20(26)16(24)8-14/h3-4,6-8,11H,5,9-10H2,1-2H3,(H,30,33)
• InChIKey: JJIWYCQHKVEESE-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 33.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.73
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[5-(3,5-dibromo-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-methylbutanethioamide?

The IUPAC name of N-[[2-chloro-4-[5-(3,5-dibromo-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-methylbutanethioamide (CID 53379110) is N-[[2-chloro-4-[5-(3,5-dibromo-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-methylbutanethioamide.

What is the SMILES notation for N-[[2-chloro-4-[5-(3,5-dibromo-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-methylbutanethioamide?

The canonical SMILES for N-[[2-chloro-4-[5-(3,5-dibromo-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-methylbutanethioamide is CC(C)CC(=S)NCc1ccc(C2=NOC(c3cc(Br)c(F)c(Br)c3)(C(F)(F)F)C2)cc1Cl.

What is the InChIKey of N-[[2-chloro-4-[5-(3,5-dibromo-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-methylbutanethioamide?

The InChIKey is JJIWYCQHKVEESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Br2ClF4N2OS/c1-11(2)5-19(33)30-10-13-4-3-12(6-17(13)25)18-9-21(32-31-18,22(27,28)29)14-7-15(23)20(26)16(24)8-14/h3-4,6-8,11H,5,9-10H2,1-2H3,(H,30,33).

What are the key properties of N-[[2-chloro-4-[5-(3,5-dibromo-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-methylbutanethioamide?

N-[[2-chloro-4-[5-(3,5-dibromo-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-methylbutanethioamide has a molecular weight of 630.73 g/mol, XLogP of 8.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-chloro-4-[5-(3,5-dibromo-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-methylbutanethioamide is sourced from PubChem (CID 53379110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).