[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

C22H20N2O5S — CID 2371445

IUPAC[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)Nc2nc(-c3ccccc3)cs2)cc1OC
InChIInChI=1S/C22H20N2O5S/c1-27-18-10-8-15(12-19(18)28-2)9-11-21(26)29-13-20(25)24-22-23-17(14-30-22)16-6-4-3-5-7-16/h3-12,14H,13H2,1-2H3,(H,23,24,25)/b11-9+
InChIKeyKESPVIAHVQABHJ-PKNBQFBNSA-N
MW424.48 g/mol
LogP4.02
Rot. Bonds8

About [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 2371445) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID2371445
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)Nc2nc(-c3ccccc3)cs2)cc1OC
InChIInChI=1S/C22H20N2O5S/c1-27-18-10-8-15(12-19(18)28-2)9-11-21(26)29-13-20(25)24-22-23-17(14-30-22)16-6-4-3-5-7-16/h3-12,14H,13H2,1-2H3,(H,23,24,25)/b11-9+
InChIKeyKESPVIAHVQABHJ-PKNBQFBNSA-N
XLogP4.02
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.02
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-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 4256933
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3461741
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6151609
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7860662
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 2342605
[2-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 30434474
(E)-3-(3,4-dimethoxyphenyl)-N-[[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 6041005
3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 3552258
(E)-3-(3,4-dimethoxyphenyl)-2-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 108769745
[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 23733738
3-(3,4-dimethoxyphenyl)-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]propanamide
CID 19220711
[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-phenylquinoline-4-carboxylate
CID 23849618

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 2371445) is [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCC(=O)Nc2nc(-c3ccccc3)cs2)cc1OC.
What is the InChIKey of [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is KESPVIAHVQABHJ-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-27-18-10-8-15(12-19(18)28-2)9-11-21(26)29-13-20(25)24-22-23-17(14-30-22)16-6-4-3-5-7-16/h3-12,14H,13H2,1-2H3,(H,23,24,25)/b11-9+.
What are the key properties of [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 424.48 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2371445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).