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

C23H19F3N2O3S — CID 29351346

IUPAC[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCc1ccc(NC(=O)Cc2nc(COC(=O)/C=C/c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIInChI=1S/C23H19F3N2O3S/c1-15-2-9-18(10-3-15)27-20(29)12-21-28-19(14-32-21)13-31-22(30)11-6-16-4-7-17(8-5-16)23(24,25)26/h2-11,14H,12-13H2,1H3,(H,27,29)/b11-6+
InChIKeyDLPTYKLFFRTXQZ-IZZDOVSWSA-N
MW460.48 g/mol
LogP5.41
Rot. Bonds7

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

[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 29351346) has the molecular formula C23H19F3N2O3S and a molecular weight of 460.48 g/mol. Its IUPAC name is [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID29351346
Molecular FormulaC23H19F3N2O3S
Molecular Weight460.48 g/mol
Exact Mass460.11
IUPAC Name[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCc1ccc(NC(=O)Cc2nc(COC(=O)/C=C/c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIInChI=1S/C23H19F3N2O3S/c1-15-2-9-18(10-3-15)27-20(29)12-21-28-19(14-32-21)13-31-22(30)11-6-16-4-7-17(8-5-16)23(24,25)26/h2-11,14H,12-13H2,1H3,(H,27,29)/b11-6+
InChIKeyDLPTYKLFFRTXQZ-IZZDOVSWSA-N
XLogP5.41
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.48
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-but-2-enoate
CID 7981169
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-pent-2-enoate
CID 18281840
[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 30823937
trans-[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8020526
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-methylthiophene-2-carboxylate
CID 7837960
4-O-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
CID 46680850
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,5-dimethylthiophene-3-carboxylate
CID 8878465
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 33103251
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-methylfuran-2-carboxylate
CID 18100184
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-phenylbutanoate
CID 8758822
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl furan-2-carboxylate
CID 2662246
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(2-fluorophenyl)propanoate
CID 31878391

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 29351346) is [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is Cc1ccc(NC(=O)Cc2nc(COC(=O)/C=C/c3ccc(C(F)(F)F)cc3)cs2)cc1.
What is the InChIKey of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is DLPTYKLFFRTXQZ-IZZDOVSWSA-N. The full InChI is InChI=1S/C23H19F3N2O3S/c1-15-2-9-18(10-3-15)27-20(29)12-21-28-19(14-32-21)13-31-22(30)11-6-16-4-7-17(8-5-16)23(24,25)26/h2-11,14H,12-13H2,1H3,(H,27,29)/b11-6+.
What are the key properties of [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 460.48 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 29351346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).