1-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentan-1-one

C21H18F3NO2S — CID 21350323

IUPAC1-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentan-1-one
SMILESCC(CCC(=O)c1nccs1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C21H18F3NO2S/c1-14(2-11-19(26)20-25-12-13-28-20)15-3-5-16(6-4-15)17-7-9-18(10-8-17)27-21(22,23)24/h3-10,12-14H,2,11H2,1H3
InChIKeyXDDPLECYVAWOOR-UHFFFAOYSA-N
MW405.44 g/mol
LogP6.48
Rot. Bonds7

About 1-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentan-1-one

1-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentan-1-one (PubChem CID 21350323) has the molecular formula C21H18F3NO2S and a molecular weight of 405.44 g/mol. Its IUPAC name is 1-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentan-1-one.

Molecular Properties

Compound Name1-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentan-1-one
PubChem CID21350323
Molecular FormulaC21H18F3NO2S
Molecular Weight405.44 g/mol
Exact Mass405.10
IUPAC Name1-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentan-1-one
SMILESCC(CCC(=O)c1nccs1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C21H18F3NO2S/c1-14(2-11-19(26)20-25-12-13-28-20)15-3-5-16(6-4-15)17-7-9-18(10-8-17)27-21(22,23)24/h3-10,12-14H,2,11H2,1H3
InChIKeyXDDPLECYVAWOOR-UHFFFAOYSA-N
XLogP6.48
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.44
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(+/-)-3-[4-(4'-Trifluoromethyl-biphenyl-3-ylmethoxy)-phenyl]-3-(thiazol-2-yl)-propionic acid
CID 59132613
2-(4-Phenylphenoxy)-1-(1,3-thiazol-2-yl)ethanone
CID 90319731
(3S)-3-[3-(5-tert-butyl-2-methoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
CID 86281674
3-[3-(2-Fluoro-3-methoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
CID 86302136
3-[3-(5-Tert-butyl-2-methoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
CID 117600490
3-[3-(2,5-Difluoro-4-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 118533598
3-[3-(2-Methoxy-5-propan-2-ylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
CID 121224999
3-[3-(5-Fluoro-2-methoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
CID 121225000
3-[3-(2-Methoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
CID 121225009
3-[3-[2-Methoxy-5-(trifluoromethyl)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
CID 121225014
3-[3-(2-Methoxy-5-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
CID 121225016
3-[3-(2-Ethoxy-5-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
CID 121225017

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentan-1-one?
The IUPAC name of 1-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentan-1-one (CID 21350323) is 1-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentan-1-one.
What is the SMILES notation for 1-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentan-1-one?
The canonical SMILES for 1-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentan-1-one is CC(CCC(=O)c1nccs1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 1-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentan-1-one?
The InChIKey is XDDPLECYVAWOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO2S/c1-14(2-11-19(26)20-25-12-13-28-20)15-3-5-16(6-4-15)17-7-9-18(10-8-17)27-21(22,23)24/h3-10,12-14H,2,11H2,1H3.
What are the key properties of 1-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentan-1-one?
1-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentan-1-one has a molecular weight of 405.44 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentan-1-one is sourced from PubChem (CID 21350323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).