[(E)-but-2-enyl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate

C16H17NO2S — CID 78831556

IUPAC[(E)-but-2-enyl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate
SMILESC/C=C/COC(=O)Cc1csc(-c2cccc(C)c2)n1
InChIInChI=1S/C16H17NO2S/c1-3-4-8-19-15(18)10-14-11-20-16(17-14)13-7-5-6-12(2)9-13/h3-7,9,11H,8,10H2,1-2H3/b4-3+
InChIKeyGXXASEADQBWHHM-ONEGZZNKSA-N
MW287.38 g/mol
LogP3.78
Rot. Bonds5

About [(E)-but-2-enyl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate

[(E)-but-2-enyl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate (PubChem CID 78831556) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is [(E)-but-2-enyl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name[(E)-but-2-enyl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate
PubChem CID78831556
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name[(E)-but-2-enyl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate
SMILESC/C=C/COC(=O)Cc1csc(-c2cccc(C)c2)n1
InChIInChI=1S/C16H17NO2S/c1-3-4-8-19-15(18)10-14-11-20-16(17-14)13-7-5-6-12(2)9-13/h3-7,9,11H,8,10H2,1-2H3/b4-3+
InChIKeyGXXASEADQBWHHM-ONEGZZNKSA-N
XLogP3.78
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 78809222
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 8540264
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 8870071
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 8870397
methyl 2-[methyl-[2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]acetate
CID 119040994
ethyl 2-[2-[3-(aminomethyl)phenyl]-1,3-thiazol-4-yl]acetate
CID 107380235
ethyl 2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate
CID 12953395
(2,4-dichlorophenyl) 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 16561708
methyl 2-[[2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]acetate
CID 78884785
N-cyclopropyl-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 17438306
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 8870824
methyl 6-[[2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]hexanoate
CID 31840507

Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of [(E)-but-2-enyl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate (CID 78831556) is [(E)-but-2-enyl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for [(E)-but-2-enyl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for [(E)-but-2-enyl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate is C/C=C/COC(=O)Cc1csc(-c2cccc(C)c2)n1.
What is the InChIKey of [(E)-but-2-enyl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate?
The InChIKey is GXXASEADQBWHHM-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-3-4-8-19-15(18)10-14-11-20-16(17-14)13-7-5-6-12(2)9-13/h3-7,9,11H,8,10H2,1-2H3/b4-3+.
What are the key properties of [(E)-but-2-enyl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate?
[(E)-but-2-enyl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate has a molecular weight of 287.38 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 78831556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).