ethyl 7-(2-methyl-1,3-thiazol-4-yl)hepta-2,6-dienoate

C13H17NO2S — CID 151030300

IUPACethyl 7-(2-methyl-1,3-thiazol-4-yl)hepta-2,6-dienoate
SMILESCCOC(=O)C=CCCC=Cc1csc(C)n1
InChIInChI=1S/C13H17NO2S/c1-3-16-13(15)9-7-5-4-6-8-12-10-17-11(2)14-12/h6-10H,3-5H2,1-2H3
InChIKeyLZXKQLPBWYAHBO-UHFFFAOYSA-N
MW251.35 g/mol
LogP3.36
Rot. Bonds6

About ethyl 7-(2-methyl-1,3-thiazol-4-yl)hepta-2,6-dienoate

ethyl 7-(2-methyl-1,3-thiazol-4-yl)hepta-2,6-dienoate (PubChem CID 151030300) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is ethyl 7-(2-methyl-1,3-thiazol-4-yl)hepta-2,6-dienoate.

Molecular Properties

Compound Nameethyl 7-(2-methyl-1,3-thiazol-4-yl)hepta-2,6-dienoate
PubChem CID151030300
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Nameethyl 7-(2-methyl-1,3-thiazol-4-yl)hepta-2,6-dienoate
SMILESCCOC(=O)C=CCCC=Cc1csc(C)n1
InChIInChI=1S/C13H17NO2S/c1-3-16-13(15)9-7-5-4-6-8-12-10-17-11(2)14-12/h6-10H,3-5H2,1-2H3
InChIKeyLZXKQLPBWYAHBO-UHFFFAOYSA-N
XLogP3.36
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl (E)-3-(2-ethynylthiazol-4-yl)acrylate
CID 168271914
methyl (2E,4E)-5-(2-ethynyl-1,3-thiazol-4-yl)penta-2,4-dienoate
CID 168278349
(2E)-3-(2-Methyl-1,3-thiazol-4-yl)prop-2-enoic acid
CID 16227549
tert-butyl (2E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 165525154
tert-butyl (2E)-3-(1,3-thiazol-4-yl)prop-2-enoate
CID 165785348
[(1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl] acetate
CID 10959783
ethyl (Z)-2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 15460609
Ethyl 2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 57191072
methyl (Z)-2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 59086204
ethyl (E)-2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 69362897
Methyl 2-fluoro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 72512038
Ethyl 2-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]prop-2-enoate
CID 91349885

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(2-methyl-1,3-thiazol-4-yl)hepta-2,6-dienoate?
The IUPAC name of ethyl 7-(2-methyl-1,3-thiazol-4-yl)hepta-2,6-dienoate (CID 151030300) is ethyl 7-(2-methyl-1,3-thiazol-4-yl)hepta-2,6-dienoate.
What is the SMILES notation for ethyl 7-(2-methyl-1,3-thiazol-4-yl)hepta-2,6-dienoate?
The canonical SMILES for ethyl 7-(2-methyl-1,3-thiazol-4-yl)hepta-2,6-dienoate is CCOC(=O)C=CCCC=Cc1csc(C)n1.
What is the InChIKey of ethyl 7-(2-methyl-1,3-thiazol-4-yl)hepta-2,6-dienoate?
The InChIKey is LZXKQLPBWYAHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-3-16-13(15)9-7-5-4-6-8-12-10-17-11(2)14-12/h6-10H,3-5H2,1-2H3.
What are the key properties of ethyl 7-(2-methyl-1,3-thiazol-4-yl)hepta-2,6-dienoate?
ethyl 7-(2-methyl-1,3-thiazol-4-yl)hepta-2,6-dienoate has a molecular weight of 251.35 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(2-methyl-1,3-thiazol-4-yl)hepta-2,6-dienoate is sourced from PubChem (CID 151030300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).