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

C22H18F2N2O5S — CID 16525442

IUPAC[2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)Nc2nc(-c3cc(F)ccc3F)cs2)c(OC)c1
InChIInChI=1S/C22H18F2N2O5S/c1-29-15-6-3-13(19(10-15)30-2)4-8-21(28)31-11-20(27)26-22-25-18(12-32-22)16-9-14(23)5-7-17(16)24/h3-10,12H,11H2,1-2H3,(H,25,26,27)/b8-4+
InChIKeySIMAKGZHUQEPPU-XBXARRHUSA-N
MW460.46 g/mol
LogP4.30
Rot. Bonds8

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

[2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 16525442) has the molecular formula C22H18F2N2O5S and a molecular weight of 460.46 g/mol. Its IUPAC name is [2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
PubChem CID16525442
Molecular FormulaC22H18F2N2O5S
Molecular Weight460.46 g/mol
Exact Mass460.09
IUPAC Name[2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)Nc2nc(-c3cc(F)ccc3F)cs2)c(OC)c1
InChIInChI=1S/C22H18F2N2O5S/c1-29-15-6-3-13(19(10-15)30-2)4-8-21(28)31-11-20(27)26-22-25-18(12-32-22)16-9-14(23)5-7-17(16)24/h3-10,12H,11H2,1-2H3,(H,25,26,27)/b8-4+
InChIKeySIMAKGZHUQEPPU-XBXARRHUSA-N
XLogP4.30
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 54.30
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-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 16617646
N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 8839170
[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-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604397
[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 41223591
2-(2,4-dimethoxyphenyl)-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 55723018
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 4256933
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604383
N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-2-(2-methylphenoxy)acetamide
CID 8839185
N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-5-fluoro-2-methoxybenzamide
CID 31116741
N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide
CID 18585641
N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]hexanamide
CID 26207795

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (CID 16525442) is [2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCC(=O)Nc2nc(-c3cc(F)ccc3F)cs2)c(OC)c1.
What is the InChIKey of [2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is SIMAKGZHUQEPPU-XBXARRHUSA-N. The full InChI is InChI=1S/C22H18F2N2O5S/c1-29-15-6-3-13(19(10-15)30-2)4-8-21(28)31-11-20(27)26-22-25-18(12-32-22)16-9-14(23)5-7-17(16)24/h3-10,12H,11H2,1-2H3,(H,25,26,27)/b8-4+.
What are the key properties of [2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
[2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 460.46 g/mol, XLogP of 4.30, 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-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 16525442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).