ethyl (2E,4E)-5-[2-(dimethylamino)-1,3-thiazol-5-yl]penta-2,4-dienoate

C12H16N2O2S — CID 162429677

IUPACethyl (2E,4E)-5-[2-(dimethylamino)-1,3-thiazol-5-yl]penta-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/c1cnc(N(C)C)s1
InChIInChI=1S/C12H16N2O2S/c1-4-16-11(15)8-6-5-7-10-9-13-12(17-10)14(2)3/h5-9H,4H2,1-3H3/b7-5+,8-6+
InChIKeyUENLGCDNGKJNHM-KQQUZDAGSA-N
MW252.34 g/mol
LogP2.34
Rot. Bonds5

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

ethyl (2E,4E)-5-[2-(dimethylamino)-1,3-thiazol-5-yl]penta-2,4-dienoate (PubChem CID 162429677) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is ethyl (2E,4E)-5-[2-(dimethylamino)-1,3-thiazol-5-yl]penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-5-[2-(dimethylamino)-1,3-thiazol-5-yl]penta-2,4-dienoate
PubChem CID162429677
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Nameethyl (2E,4E)-5-[2-(dimethylamino)-1,3-thiazol-5-yl]penta-2,4-dienoate
SMILESCCOC(=O)/C=C/C=C/c1cnc(N(C)C)s1
InChIInChI=1S/C12H16N2O2S/c1-4-16-11(15)8-6-5-7-10-9-13-12(17-10)14(2)3/h5-9H,4H2,1-3H3/b7-5+,8-6+
InChIKeyUENLGCDNGKJNHM-KQQUZDAGSA-N
XLogP2.34
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2E,4E)-5-[2-(dimethylamino)-1,3-thiazol-5-yl]penta-2,4-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2E,4E,6E)-7-(1,3-thiazol-2-yl)hepta-2,4,6-trienoate
CID 162647645
CID 11371089
CID 11371089
ethyl (2E,4E)-5-(1-benzothiophen-2-yl)penta-2,4-dienoate
CID 23650873
ethyl 5-(4-aminophenyl)penta-2,4-dienoate;hydrochloride
CID 140968194
ethyl (4E)-5-phenylpenta-2,4-dienoate
CID 173106795
octyl (E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoate
CID 157026560
ethyl 3-pyrazin-2-ylprop-2-enoate
CID 123243841
ethyl (2E)-nona-2,4,6,8-tetraenoate
CID 149162972
(2E,4E)-6-ethoxy-6-oxohexa-2,4-dienoic acid
CID 15576075
6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate
CID 87458458
ethyl (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 13145237
ethyl 3-(5-hydroxypyrimidin-2-yl)prop-2-enoate
CID 169480006

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-5-[2-(dimethylamino)-1,3-thiazol-5-yl]penta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-5-[2-(dimethylamino)-1,3-thiazol-5-yl]penta-2,4-dienoate (CID 162429677) is ethyl (2E,4E)-5-[2-(dimethylamino)-1,3-thiazol-5-yl]penta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-5-[2-(dimethylamino)-1,3-thiazol-5-yl]penta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-5-[2-(dimethylamino)-1,3-thiazol-5-yl]penta-2,4-dienoate is CCOC(=O)/C=C/C=C/c1cnc(N(C)C)s1.
What is the InChIKey of ethyl (2E,4E)-5-[2-(dimethylamino)-1,3-thiazol-5-yl]penta-2,4-dienoate?
The InChIKey is UENLGCDNGKJNHM-KQQUZDAGSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-4-16-11(15)8-6-5-7-10-9-13-12(17-10)14(2)3/h5-9H,4H2,1-3H3/b7-5+,8-6+.
What are the key properties of ethyl (2E,4E)-5-[2-(dimethylamino)-1,3-thiazol-5-yl]penta-2,4-dienoate?
ethyl (2E,4E)-5-[2-(dimethylamino)-1,3-thiazol-5-yl]penta-2,4-dienoate has a molecular weight of 252.34 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-5-[2-(dimethylamino)-1,3-thiazol-5-yl]penta-2,4-dienoate is sourced from PubChem (CID 162429677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).