[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

C23H19F3N2O5S — CID 41223591

IUPAC[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOc1ccc(OC)c(-c2csc(NC(=O)COC(=O)/C=C/c3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C23H19F3N2O5S/c1-31-16-8-9-19(32-2)17(11-16)18-13-34-22(27-18)28-20(29)12-33-21(30)10-5-14-3-6-15(7-4-14)23(24,25)26/h3-11,13H,12H2,1-2H3,(H,27,28,29)/b10-5+
InChIKeyPLFDTLDTFNEBBF-BJMVGYQFSA-N
MW492.48 g/mol
LogP5.04
Rot. Bonds8

About [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 41223591) has the molecular formula C23H19F3N2O5S and a molecular weight of 492.48 g/mol. Its IUPAC name is [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID41223591
Molecular FormulaC23H19F3N2O5S
Molecular Weight492.48 g/mol
Exact Mass492.10
IUPAC Name[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCOc1ccc(OC)c(-c2csc(NC(=O)COC(=O)/C=C/c3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C23H19F3N2O5S/c1-31-16-8-9-19(32-2)17(11-16)18-13-34-22(27-18)28-20(29)12-33-21(30)10-5-14-3-6-15(7-4-14)23(24,25)26/h3-11,13H,12H2,1-2H3,(H,27,28,29)/b10-5+
InChIKeyPLFDTLDTFNEBBF-BJMVGYQFSA-N
XLogP5.04
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.48
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 30434474
[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3,3-dimethylbutanoate
CID 7950691
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 861937
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 4256933
[2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 16525442
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 4263247
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2371445
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7690200
(E)-3-(4-cyanophenyl)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 8873194
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7668892
N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 30245473
[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7548314

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 41223591) is [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is COc1ccc(OC)c(-c2csc(NC(=O)COC(=O)/C=C/c3ccc(C(F)(F)F)cc3)n2)c1.
What is the InChIKey of [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is PLFDTLDTFNEBBF-BJMVGYQFSA-N. The full InChI is InChI=1S/C23H19F3N2O5S/c1-31-16-8-9-19(32-2)17(11-16)18-13-34-22(27-18)28-20(29)12-33-21(30)10-5-14-3-6-15(7-4-14)23(24,25)26/h3-11,13H,12H2,1-2H3,(H,27,28,29)/b10-5+.
What are the key properties of [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 492.48 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 41223591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).