(E)-4-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]but-3-en-2-one

C23H20F3NO2S — CID 20720987

IUPAC(E)-4-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C
InChIInChI=1S/C23H20F3NO2S/c1-14-12-20(11-8-17(14)5-4-15(2)28)29-13-21-16(3)27-22(30-21)18-6-9-19(10-7-18)23(24,25)26/h4-12H,13H2,1-3H3/b5-4+
InChIKeyYUFQJMFDAJAWFC-SNAWJCMRSA-N
MW431.48 g/mol
LogP6.63
Rot. Bonds6

About (E)-4-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]but-3-en-2-one

(E)-4-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]but-3-en-2-one (PubChem CID 20720987) has the molecular formula C23H20F3NO2S and a molecular weight of 431.48 g/mol. Its IUPAC name is (E)-4-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]but-3-en-2-one
PubChem CID20720987
Molecular FormulaC23H20F3NO2S
Molecular Weight431.48 g/mol
Exact Mass431.12
IUPAC Name(E)-4-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C
InChIInChI=1S/C23H20F3NO2S/c1-14-12-20(11-8-17(14)5-4-15(2)28)29-13-21-16(3)27-22(30-21)18-6-9-19(10-7-18)23(24,25)26/h4-12H,13H2,1-3H3/b5-4+
InChIKeyYUFQJMFDAJAWFC-SNAWJCMRSA-N
XLogP6.63
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.48
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]butan-2-one
CID 20720988
5-[[2,4-dimethyl-5-[(Z)-prop-1-enyl]phenoxy]methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 143069113
3-methyl-3-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methoxy]butan-2-one
CID 23549134
2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1H-isoindol-1-yl]acetic acid
CID 58942901
2,2-dideuterio-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 155517891
N,N-dihydroxy-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethanamine
CID 162577797
7-hydroxy-3,4-dihydro-1H-quinolin-2-one;7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 159492470
3-[2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]benzoic acid
CID 23122311
3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-pyrrol-1-ylpropanoic acid
CID 10238968
2-[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid
CID 10344905
methyl 3-[2,6-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-ethoxypropanoate
CID 68616602
(E)-3-[4-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoate
CID 22728025

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]but-3-en-2-one?
The IUPAC name of (E)-4-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]but-3-en-2-one (CID 20720987) is (E)-4-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]but-3-en-2-one is CC(=O)/C=C/c1ccc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1C.
What is the InChIKey of (E)-4-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]but-3-en-2-one?
The InChIKey is YUFQJMFDAJAWFC-SNAWJCMRSA-N. The full InChI is InChI=1S/C23H20F3NO2S/c1-14-12-20(11-8-17(14)5-4-15(2)28)29-13-21-16(3)27-22(30-21)18-6-9-19(10-7-18)23(24,25)26/h4-12H,13H2,1-3H3/b5-4+.
What are the key properties of (E)-4-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]but-3-en-2-one?
(E)-4-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]but-3-en-2-one has a molecular weight of 431.48 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]but-3-en-2-one is sourced from PubChem (CID 20720987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).