(E)-3-[4-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoate

C21H15F3NO3S- — CID 22728025

IUPAC(E)-3-[4-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoate
SMILESCc1nc(-c2cccc(C(F)(F)F)c2)sc1COc1ccc(/C=C/C(=O)[O-])cc1
InChIInChI=1S/C21H16F3NO3S/c1-13-18(12-28-17-8-5-14(6-9-17)7-10-19(26)27)29-20(25-13)15-3-2-4-16(11-15)21(22,23)24/h2-11H,12H2,1H3,(H,26,27)/p-1/b10-7+
InChIKeyAWASAGXKQONBNC-JXMROGBWSA-M
MW418.42 g/mol
LogP4.48
Rot. Bonds6

About (E)-3-[4-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoate

(E)-3-[4-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoate (PubChem CID 22728025) has the molecular formula C21H15F3NO3S- and a molecular weight of 418.42 g/mol. Its IUPAC name is (E)-3-[4-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[4-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoate
PubChem CID22728025
Molecular FormulaC21H15F3NO3S-
Molecular Weight418.42 g/mol
Exact Mass418.07
IUPAC Name(E)-3-[4-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoate
SMILESCc1nc(-c2cccc(C(F)(F)F)c2)sc1COc1ccc(/C=C/C(=O)[O-])cc1
InChIInChI=1S/C21H16F3NO3S/c1-13-18(12-28-17-8-5-14(6-9-17)7-10-19(26)27)29-20(25-13)15-3-2-4-16(11-15)21(22,23)24/h2-11H,12H2,1H3,(H,26,27)/p-1/b10-7+
InChIKeyAWASAGXKQONBNC-JXMROGBWSA-M
XLogP4.48
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
3-methyl-3-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methoxy]butan-2-one
CID 23549134
2,2-dideuterio-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 155517891
3-[2-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]benzoic acid
CID 23122311
4-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]butan-2-one
CID 20720988
3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-pyrrol-1-ylpropanoic acid
CID 10238968
N-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 62403385
N,N-dihydroxy-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethanamine
CID 162577797
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
ethyl 3-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl 3-ethoxy-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoate
CID 157267984
2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1H-isoindol-1-yl]acetic acid
CID 58942901
ethane;2-[5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]acetic acid
CID 143069308

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoate?
The IUPAC name of (E)-3-[4-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoate (CID 22728025) is (E)-3-[4-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for (E)-3-[4-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoate?
The canonical SMILES for (E)-3-[4-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoate is Cc1nc(-c2cccc(C(F)(F)F)c2)sc1COc1ccc(/C=C/C(=O)[O-])cc1.
What is the InChIKey of (E)-3-[4-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoate?
The InChIKey is AWASAGXKQONBNC-JXMROGBWSA-M. The full InChI is InChI=1S/C21H16F3NO3S/c1-13-18(12-28-17-8-5-14(6-9-17)7-10-19(26)27)29-20(25-13)15-3-2-4-16(11-15)21(22,23)24/h2-11H,12H2,1H3,(H,26,27)/p-1/b10-7+.
What are the key properties of (E)-3-[4-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoate?
(E)-3-[4-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoate has a molecular weight of 418.42 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 22728025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).