1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropane-1-thione

C23H19Cl2F5N2OS — CID 56650967

IUPAC1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropane-1-thione
SMILESCC(C)C(=S)N1CC(F)(c2ccc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C23H19Cl2F5N2OS/c1-12(2)20(34)32-10-21(27,11-32)14-5-3-13(4-6-14)18-9-22(33-31-18,23(28,29)30)15-7-16(24)19(26)17(25)8-15/h3-8,12H,9-11H2,1-2H3
InChIKeyKGFABXHGRWLTRK-UHFFFAOYSA-N
MW537.38 g/mol
LogP7.18
Rot. Bonds4

About 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropane-1-thione

1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropane-1-thione (PubChem CID 56650967) has the molecular formula C23H19Cl2F5N2OS and a molecular weight of 537.38 g/mol. Its IUPAC name is 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropane-1-thione.

Molecular Properties

Compound Name1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropane-1-thione
PubChem CID56650967
Molecular FormulaC23H19Cl2F5N2OS
Molecular Weight537.38 g/mol
Exact Mass536.05
IUPAC Name1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropane-1-thione
SMILESCC(C)C(=S)N1CC(F)(c2ccc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C23H19Cl2F5N2OS/c1-12(2)20(34)32-10-21(27,11-32)14-5-3-13(4-6-14)18-9-22(33-31-18,23(28,29)30)15-7-16(24)19(26)17(25)8-15/h3-8,12H,9-11H2,1-2H3
InChIKeyKGFABXHGRWLTRK-UHFFFAOYSA-N
XLogP7.18
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.38
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropane-1-thione?
The IUPAC name of 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropane-1-thione (CID 56650967) is 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropane-1-thione.
What is the SMILES notation for 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropane-1-thione?
The canonical SMILES for 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropane-1-thione is CC(C)C(=S)N1CC(F)(c2ccc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cc2)C1.
What is the InChIKey of 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropane-1-thione?
The InChIKey is KGFABXHGRWLTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F5N2OS/c1-12(2)20(34)32-10-21(27,11-32)14-5-3-13(4-6-14)18-9-22(33-31-18,23(28,29)30)15-7-16(24)19(26)17(25)8-15/h3-8,12H,9-11H2,1-2H3.
What are the key properties of 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropane-1-thione?
1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropane-1-thione has a molecular weight of 537.38 g/mol, XLogP of 7.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropane-1-thione is sourced from PubChem (CID 56650967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).