(E)-3-(4-methoxyphenyl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide

C21H17F3N2O2S — CID 1113594

IUPAC(E)-3-(4-methoxyphenyl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1
InChIInChI=1S/C21H17F3N2O2S/c1-28-17-8-5-14(6-9-17)7-10-19(27)26-20-25-13-18(29-20)12-15-3-2-4-16(11-15)21(22,23)24/h2-11,13H,12H2,1H3,(H,25,26,27)/b10-7+
InChIKeyCRHNKCHJUAWGHN-JXMROGBWSA-N
MW418.44 g/mol
LogP5.41
Rot. Bonds6

About (E)-3-(4-methoxyphenyl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide

(E)-3-(4-methoxyphenyl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 1113594) has the molecular formula C21H17F3N2O2S and a molecular weight of 418.44 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID1113594
Molecular FormulaC21H17F3N2O2S
Molecular Weight418.44 g/mol
Exact Mass418.10
IUPAC Name(E)-3-(4-methoxyphenyl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1
InChIInChI=1S/C21H17F3N2O2S/c1-28-17-8-5-14(6-9-17)7-10-19(27)26-20-25-13-18(29-20)12-15-3-2-4-16(11-15)21(22,23)24/h2-11,13H,12H2,1H3,(H,25,26,27)/b10-7+
InChIKeyCRHNKCHJUAWGHN-JXMROGBWSA-N
XLogP5.41
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.44
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(4-methoxyphenyl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide (CID 1113594) is (E)-3-(4-methoxyphenyl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is CRHNKCHJUAWGHN-JXMROGBWSA-N. The full InChI is InChI=1S/C21H17F3N2O2S/c1-28-17-8-5-14(6-9-17)7-10-19(27)26-20-25-13-18(29-20)12-15-3-2-4-16(11-15)21(22,23)24/h2-11,13H,12H2,1H3,(H,25,26,27)/b10-7+.
What are the key properties of (E)-3-(4-methoxyphenyl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide?
(E)-3-(4-methoxyphenyl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 418.44 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 1113594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).