ethyl 2-[2-(pent-4-enoylamino)-1,3-thiazol-4-yl]acetate

C12H16N2O3S — CID 51106392

IUPACethyl 2-[2-(pent-4-enoylamino)-1,3-thiazol-4-yl]acetate
SMILESC=CCCC(=O)Nc1nc(CC(=O)OCC)cs1
InChIInChI=1S/C12H16N2O3S/c1-3-5-6-10(15)14-12-13-9(8-18-12)7-11(16)17-4-2/h3,8H,1,4-7H2,2H3,(H,13,14,15)
InChIKeyKXEZFQKNIFQDRE-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.15
Rot. Bonds7

About ethyl 2-[2-(pent-4-enoylamino)-1,3-thiazol-4-yl]acetate

ethyl 2-[2-(pent-4-enoylamino)-1,3-thiazol-4-yl]acetate (PubChem CID 51106392) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is ethyl 2-[2-(pent-4-enoylamino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(pent-4-enoylamino)-1,3-thiazol-4-yl]acetate
PubChem CID51106392
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Nameethyl 2-[2-(pent-4-enoylamino)-1,3-thiazol-4-yl]acetate
SMILESC=CCCC(=O)Nc1nc(CC(=O)OCC)cs1
InChIInChI=1S/C12H16N2O3S/c1-3-5-6-10(15)14-12-13-9(8-18-12)7-11(16)17-4-2/h3,8H,1,4-7H2,2H3,(H,13,14,15)
InChIKeyKXEZFQKNIFQDRE-UHFFFAOYSA-N
XLogP2.15
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(3-aminopropanoylamino)-1,3-thiazol-4-yl]acetate
CID 110460282
ethyl 2-[2-(prop-2-enoylamino)-1,3-thiazol-4-yl]acetate
CID 43622982
ethyl 2-[2-(3-propoxypropanoylamino)-1,3-thiazol-4-yl]acetate
CID 62715817
ethyl 2-(2-acetamido-1,3-thiazol-4-yl)acetate
CID 3477732
ethyl 2-[2-(3-pyrrolidin-1-ylpropanoylamino)-1,3-thiazol-4-yl]acetate
CID 101012113
ethyl 2-[2-[3-(4-chlorophenyl)propanoylamino]-1,3-thiazol-4-yl]acetate
CID 19220870
ethyl 2-[2-(carbamothioylamino)-1,3-thiazol-4-yl]acetate
CID 16637409
ethyl 2-[2-[[2-(4-aminophenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 110451962
ethyl 2-[2-[[2-(4-chlorophenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 3826746
ethyl 2-[2-(4,4-dimethylpent-2-enoylamino)-1,3-thiazol-4-yl]acetate
CID 72689772
[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-methylpentanoate
CID 7848130
ethyl 2-[2-[3-(1,2,4-triazol-1-yl)propanoylamino]-1,3-thiazol-4-yl]acetate
CID 31517149

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(pent-4-enoylamino)-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(pent-4-enoylamino)-1,3-thiazol-4-yl]acetate (CID 51106392) is ethyl 2-[2-(pent-4-enoylamino)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(pent-4-enoylamino)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(pent-4-enoylamino)-1,3-thiazol-4-yl]acetate is C=CCCC(=O)Nc1nc(CC(=O)OCC)cs1.
What is the InChIKey of ethyl 2-[2-(pent-4-enoylamino)-1,3-thiazol-4-yl]acetate?
The InChIKey is KXEZFQKNIFQDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-3-5-6-10(15)14-12-13-9(8-18-12)7-11(16)17-4-2/h3,8H,1,4-7H2,2H3,(H,13,14,15).
What are the key properties of ethyl 2-[2-(pent-4-enoylamino)-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-(pent-4-enoylamino)-1,3-thiazol-4-yl]acetate has a molecular weight of 268.34 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(pent-4-enoylamino)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 51106392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).