ethyl (2E,4E,6E)-7-(1,3-thiazol-2-yl)hepta-2,4,6-trienoate

C12H13NO2S — CID 162647645

IUPACethyl (2E,4E,6E)-7-(1,3-thiazol-2-yl)hepta-2,4,6-trienoate
SMILESCCOC(=O)/C=C/C=C/C=C/c1nccs1
InChIInChI=1S/C12H13NO2S/c1-2-15-12(14)8-6-4-3-5-7-11-13-9-10-16-11/h3-10H,2H2,1H3/b4-3+,7-5+,8-6+
InChIKeyDCBSBQMXRFYDIW-OKWWDJPNSA-N
MW235.31 g/mol
LogP2.83
Rot. Bonds5

About ethyl (2E,4E,6E)-7-(1,3-thiazol-2-yl)hepta-2,4,6-trienoate

ethyl (2E,4E,6E)-7-(1,3-thiazol-2-yl)hepta-2,4,6-trienoate (PubChem CID 162647645) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is ethyl (2E,4E,6E)-7-(1,3-thiazol-2-yl)hepta-2,4,6-trienoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E)-7-(1,3-thiazol-2-yl)hepta-2,4,6-trienoate
PubChem CID162647645
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Nameethyl (2E,4E,6E)-7-(1,3-thiazol-2-yl)hepta-2,4,6-trienoate
SMILESCCOC(=O)/C=C/C=C/C=C/c1nccs1
InChIInChI=1S/C12H13NO2S/c1-2-15-12(14)8-6-4-3-5-7-11-13-9-10-16-11/h3-10H,2H2,1H3/b4-3+,7-5+,8-6+
InChIKeyDCBSBQMXRFYDIW-OKWWDJPNSA-N
XLogP2.83
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.83
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'}

Analyze ethyl (2E,4E,6E)-7-(1,3-thiazol-2-yl)hepta-2,4,6-trienoate 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

ethane;ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate
CID 145121193
CID 11371089
CID 11371089
ethyl (E)-3-(1,3-thiazol-2-ylamino)prop-2-enoate
CID 86748184
ethyl (E)-4-oxo-4-(1,3-thiazol-2-ylamino)but-2-enoate
CID 2106440
ethyl 4-oxo-4-(1,3-thiazol-2-ylamino)but-2-enoate
CID 3119914
ethyl (2E,4E)-5-[2-(dimethylamino)-1,3-thiazol-5-yl]penta-2,4-dienoate
CID 162429677
4-(1,3-thiazol-2-yl)but-3-en-2-one
CID 54371892
benzyl 3-(1,3-thiazol-2-yl)prop-2-enoate
CID 131749659
ethyl (4E)-5-phenylpenta-2,4-dienoate
CID 173106795
ethyl 3-(1,3-thiazol-2-yl)but-2-enoate
CID 171145623
methyl 3-oxo-5-(1,3-thiazol-2-yl)pent-4-enoate
CID 161276516
2-ethoxy-1-(1,3-thiazol-2-yl)hex-1-en-3-one
CID 175911040

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6E)-7-(1,3-thiazol-2-yl)hepta-2,4,6-trienoate?
The IUPAC name of ethyl (2E,4E,6E)-7-(1,3-thiazol-2-yl)hepta-2,4,6-trienoate (CID 162647645) is ethyl (2E,4E,6E)-7-(1,3-thiazol-2-yl)hepta-2,4,6-trienoate.
What is the SMILES notation for ethyl (2E,4E,6E)-7-(1,3-thiazol-2-yl)hepta-2,4,6-trienoate?
The canonical SMILES for ethyl (2E,4E,6E)-7-(1,3-thiazol-2-yl)hepta-2,4,6-trienoate is CCOC(=O)/C=C/C=C/C=C/c1nccs1.
What is the InChIKey of ethyl (2E,4E,6E)-7-(1,3-thiazol-2-yl)hepta-2,4,6-trienoate?
The InChIKey is DCBSBQMXRFYDIW-OKWWDJPNSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-2-15-12(14)8-6-4-3-5-7-11-13-9-10-16-11/h3-10H,2H2,1H3/b4-3+,7-5+,8-6+.
What are the key properties of ethyl (2E,4E,6E)-7-(1,3-thiazol-2-yl)hepta-2,4,6-trienoate?
ethyl (2E,4E,6E)-7-(1,3-thiazol-2-yl)hepta-2,4,6-trienoate has a molecular weight of 235.31 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6E)-7-(1,3-thiazol-2-yl)hepta-2,4,6-trienoate is sourced from PubChem (CID 162647645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).