ethyl (2E,4E)-5-(2-methyl-1,3-thiazol-5-yl)penta-2,4-dienoate

C11H13NO2S — CID 21405585

IUPACethyl (2E,4E)-5-(2-methyl-1,3-thiazol-5-yl)penta-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/c1cnc(C)s1
InChIInChI=1S/C11H13NO2S/c1-3-14-11(13)7-5-4-6-10-8-12-9(2)15-10/h4-8H,3H2,1-2H3/b6-4+,7-5+
InChIKeyQXWRCBYYSPFYHA-YDFGWWAZSA-N
MW223.30 g/mol
LogP2.58
Rot. Bonds4

About ethyl (2E,4E)-5-(2-methyl-1,3-thiazol-5-yl)penta-2,4-dienoate

ethyl (2E,4E)-5-(2-methyl-1,3-thiazol-5-yl)penta-2,4-dienoate (PubChem CID 21405585) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is ethyl (2E,4E)-5-(2-methyl-1,3-thiazol-5-yl)penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-5-(2-methyl-1,3-thiazol-5-yl)penta-2,4-dienoate
PubChem CID21405585
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Nameethyl (2E,4E)-5-(2-methyl-1,3-thiazol-5-yl)penta-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/c1cnc(C)s1
InChIInChI=1S/C11H13NO2S/c1-3-14-11(13)7-5-4-6-10-8-12-9(2)15-10/h4-8H,3H2,1-2H3/b6-4+,7-5+
InChIKeyQXWRCBYYSPFYHA-YDFGWWAZSA-N
XLogP2.58
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-5-(2-methyl-1,3-thiazol-5-yl)penta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-5-(2-methyl-1,3-thiazol-5-yl)penta-2,4-dienoate (CID 21405585) is ethyl (2E,4E)-5-(2-methyl-1,3-thiazol-5-yl)penta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-5-(2-methyl-1,3-thiazol-5-yl)penta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-5-(2-methyl-1,3-thiazol-5-yl)penta-2,4-dienoate is CCOC(=O)/C=C/C=C/c1cnc(C)s1.
What is the InChIKey of ethyl (2E,4E)-5-(2-methyl-1,3-thiazol-5-yl)penta-2,4-dienoate?
The InChIKey is QXWRCBYYSPFYHA-YDFGWWAZSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-3-14-11(13)7-5-4-6-10-8-12-9(2)15-10/h4-8H,3H2,1-2H3/b6-4+,7-5+.
What are the key properties of ethyl (2E,4E)-5-(2-methyl-1,3-thiazol-5-yl)penta-2,4-dienoate?
ethyl (2E,4E)-5-(2-methyl-1,3-thiazol-5-yl)penta-2,4-dienoate has a molecular weight of 223.30 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-5-(2-methyl-1,3-thiazol-5-yl)penta-2,4-dienoate is sourced from PubChem (CID 21405585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).