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

C19H11ClF3N3O3S — CID 136629682

IUPAC3-[2-chloro-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2ccc(OCc3cnc(-c4ccc(C(F)(F)F)cc4)s3)cc2Cl)no1
InChIInChI=1S/C19H11ClF3N3O3S/c20-15-7-12(5-6-14(15)16-25-18(27)29-26-16)28-9-13-8-24-17(30-13)10-1-3-11(4-2-10)19(21,22)23/h1-8H,9H2,(H,25,26,27)
InChIKeyCUFVYZSZGYIWKT-UHFFFAOYSA-N
MW453.83 g/mol
LogP5.40
Rot. Bonds5

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

3-[2-chloro-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136629682) has the molecular formula C19H11ClF3N3O3S and a molecular weight of 453.83 g/mol. Its IUPAC name is 3-[2-chloro-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[2-chloro-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID136629682
Molecular FormulaC19H11ClF3N3O3S
Molecular Weight453.83 g/mol
Exact Mass453.02
IUPAC Name3-[2-chloro-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2ccc(OCc3cnc(-c4ccc(C(F)(F)F)cc4)s3)cc2Cl)no1
InChIInChI=1S/C19H11ClF3N3O3S/c20-15-7-12(5-6-14(15)16-25-18(27)29-26-16)28-9-13-8-24-17(30-13)10-1-3-11(4-2-10)19(21,22)23/h1-8H,9H2,(H,25,26,27)
InChIKeyCUFVYZSZGYIWKT-UHFFFAOYSA-N
XLogP5.40
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.83
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
3-[4-[[4-but-3-enyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-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
CID 158240842
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
3-[5-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 167678075
3-[2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 136634602
3-[2-chloro-4-[[4-(methoxymethyl)-2-[4-(trifluoromethyl)cyclohexyl]-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135524142
3-[2-chloro-4-[[4-methyl-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135524127
1-(2-chlorophenyl)-3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea
CID 135797229
2-(4-phenoxyphenyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]-1,3-thiazole
CID 177379297
[5-[[4-(2H-azirin-3-yl)-3-chlorophenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl methanesulfonate
CID 154545832
3-[2-methoxy-6-[[4-(3-thiomorpholin-4-ylpropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 135446408
5-[2-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-[4-(trifluoromethyl)phenyl]-1H-imidazole
CID 88881339

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[[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-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 136629682) is 3-[2-chloro-4-[[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-[[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-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one is O=c1[nH]c(-c2ccc(OCc3cnc(-c4ccc(C(F)(F)F)cc4)s3)cc2Cl)no1.
What is the InChIKey of 3-[2-chloro-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is CUFVYZSZGYIWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3N3O3S/c20-15-7-12(5-6-14(15)16-25-18(27)29-26-16)28-9-13-8-24-17(30-13)10-1-3-11(4-2-10)19(21,22)23/h1-8H,9H2,(H,25,26,27).
What are the key properties of 3-[2-chloro-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[2-chloro-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 453.83 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136629682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).