2,4-bis[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pentan-3-one

C25H18F6N2OS2 — CID 152700854

IUPAC2,4-bis[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pentan-3-one
SMILESCC(C(=O)C(C)c1cnc(-c2ccc(C(F)(F)F)cc2)s1)c1cnc(-c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C25H18F6N2OS2/c1-13(19-11-32-22(35-19)15-3-7-17(8-4-15)24(26,27)28)21(34)14(2)20-12-33-23(36-20)16-5-9-18(10-6-16)25(29,30)31/h3-14H,1-2H3
InChIKeyZRNVZNFHHLFTRP-UHFFFAOYSA-N
MW540.55 g/mol
LogP8.45
Rot. Bonds6

About 2,4-bis[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pentan-3-one

2,4-bis[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pentan-3-one (PubChem CID 152700854) has the molecular formula C25H18F6N2OS2 and a molecular weight of 540.55 g/mol. Its IUPAC name is 2,4-bis[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pentan-3-one
PubChem CID152700854
Molecular FormulaC25H18F6N2OS2
Molecular Weight540.55 g/mol
Exact Mass540.08
IUPAC Name2,4-bis[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pentan-3-one
SMILESCC(C(=O)C(C)c1cnc(-c2ccc(C(F)(F)F)cc2)s1)c1cnc(-c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C25H18F6N2OS2/c1-13(19-11-32-22(35-19)15-3-7-17(8-4-15)24(26,27)28)21(34)14(2)20-12-33-23(36-20)16-5-9-18(10-6-16)25(29,30)31/h3-14H,1-2H3
InChIKeyZRNVZNFHHLFTRP-UHFFFAOYSA-N
XLogP8.45
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.55
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 43333581
N,3-dimethyl-N-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]aniline
CID 141103753
5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole
CID 113415724
1-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]ethanol
CID 62651773
2-methyl-2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenoxy]pentanoic acid
CID 157207253
1-[2-(4-methylphenyl)-1,3-thiazol-5-yl]ethanol
CID 62651208
3-pyridin-4-yl-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]prop-2-en-1-one
CID 173040477
2,2,2-trifluoro-1-(2-phenyl-1,3-thiazol-5-yl)ethanol
CID 67402697
3-[4-[5-(1-hydroxyethyl)-1,3-thiazol-2-yl]phenyl]benzoic acid
CID 138045603
1-[4-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethanone
CID 6421436
1-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethanol
CID 152502733
1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethanol
CID 22647631

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pentan-3-one?
The IUPAC name of 2,4-bis[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pentan-3-one (CID 152700854) is 2,4-bis[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pentan-3-one.
What is the SMILES notation for 2,4-bis[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pentan-3-one?
The canonical SMILES for 2,4-bis[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pentan-3-one is CC(C(=O)C(C)c1cnc(-c2ccc(C(F)(F)F)cc2)s1)c1cnc(-c2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of 2,4-bis[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pentan-3-one?
The InChIKey is ZRNVZNFHHLFTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F6N2OS2/c1-13(19-11-32-22(35-19)15-3-7-17(8-4-15)24(26,27)28)21(34)14(2)20-12-33-23(36-20)16-5-9-18(10-6-16)25(29,30)31/h3-14H,1-2H3.
What are the key properties of 2,4-bis[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pentan-3-one?
2,4-bis[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pentan-3-one has a molecular weight of 540.55 g/mol, XLogP of 8.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pentan-3-one is sourced from PubChem (CID 152700854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).