1-[5-chloro-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]propan-2-one

C21H17ClF3NO3S — CID 59120872

IUPAC1-[5-chloro-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]propan-2-one
SMILESCC(=O)COc1cc(Cl)c(SCc2cc(-c3ccc(C(F)(F)F)cc3)on2)cc1C
InChIInChI=1S/C21H17ClF3NO3S/c1-12-7-20(17(22)9-18(12)28-10-13(2)27)30-11-16-8-19(29-26-16)14-3-5-15(6-4-14)21(23,24)25/h3-9H,10-11H2,1-2H3
InChIKeyACEVBSBHIFJRGQ-UHFFFAOYSA-N
MW455.89 g/mol
LogP6.58
Rot. Bonds7

About 1-[5-chloro-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]propan-2-one

1-[5-chloro-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]propan-2-one (PubChem CID 59120872) has the molecular formula C21H17ClF3NO3S and a molecular weight of 455.89 g/mol. Its IUPAC name is 1-[5-chloro-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]propan-2-one.

Molecular Properties

Compound Name1-[5-chloro-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]propan-2-one
PubChem CID59120872
Molecular FormulaC21H17ClF3NO3S
Molecular Weight455.89 g/mol
Exact Mass455.06
IUPAC Name1-[5-chloro-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]propan-2-one
SMILESCC(=O)COc1cc(Cl)c(SCc2cc(-c3ccc(C(F)(F)F)cc3)on2)cc1C
InChIInChI=1S/C21H17ClF3NO3S/c1-12-7-20(17(22)9-18(12)28-10-13(2)27)30-11-16-8-19(29-26-16)14-3-5-15(6-4-14)21(23,24)25/h3-9H,10-11H2,1-2H3
InChIKeyACEVBSBHIFJRGQ-UHFFFAOYSA-N
XLogP6.58
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.89
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[5-chloro-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-methoxy-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]acetic acid
CID 10310542
2-[[4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 22280082
2-[[7-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid
CID 22280211
2-[5-chloro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
CID 10195738
methyl 2-[4-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetate
CID 20827031
2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 142816017
methyl 2-[[7-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetate
CID 20827073
5-chloro-2-methyl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylsulfanyl]phenol
CID 174468712
butane;2-[2-methyl-4-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylsulfanyl]phenoxy]acetic acid
CID 142844394
2-[4-[[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 88941524
3-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole
CID 139215073
methyl 2-[5-fluoro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 71069826

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]propan-2-one?
The IUPAC name of 1-[5-chloro-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]propan-2-one (CID 59120872) is 1-[5-chloro-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]propan-2-one.
What is the SMILES notation for 1-[5-chloro-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]propan-2-one?
The canonical SMILES for 1-[5-chloro-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]propan-2-one is CC(=O)COc1cc(Cl)c(SCc2cc(-c3ccc(C(F)(F)F)cc3)on2)cc1C.
What is the InChIKey of 1-[5-chloro-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]propan-2-one?
The InChIKey is ACEVBSBHIFJRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3NO3S/c1-12-7-20(17(22)9-18(12)28-10-13(2)27)30-11-16-8-19(29-26-16)14-3-5-15(6-4-14)21(23,24)25/h3-9H,10-11H2,1-2H3.
What are the key properties of 1-[5-chloro-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]propan-2-one?
1-[5-chloro-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]propan-2-one has a molecular weight of 455.89 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]phenoxy]propan-2-one is sourced from PubChem (CID 59120872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).