ethyl 5-[(2E,4E,6E)-7-chloroocta-2,4,6-trien-4-yl]-1,3-thiazole-4-carboxylate

C14H16ClNO2S — CID 89129644

IUPACethyl 5-[(2E,4E,6E)-7-chloroocta-2,4,6-trien-4-yl]-1,3-thiazole-4-carboxylate
SMILESC/C=C/C(=C\C=C(/C)Cl)c1scnc1C(=O)OCC
InChIInChI=1S/C14H16ClNO2S/c1-4-6-11(8-7-10(3)15)13-12(16-9-19-13)14(17)18-5-2/h4,6-9H,5H2,1-3H3/b6-4+,10-7+,11-8+
InChIKeyWZGREGXIAVJUTO-UGBLYBQYSA-N
MW297.81 g/mol
LogP4.42
Rot. Bonds5

About ethyl 5-[(2E,4E,6E)-7-chloroocta-2,4,6-trien-4-yl]-1,3-thiazole-4-carboxylate

ethyl 5-[(2E,4E,6E)-7-chloroocta-2,4,6-trien-4-yl]-1,3-thiazole-4-carboxylate (PubChem CID 89129644) has the molecular formula C14H16ClNO2S and a molecular weight of 297.81 g/mol. Its IUPAC name is ethyl 5-[(2E,4E,6E)-7-chloroocta-2,4,6-trien-4-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2E,4E,6E)-7-chloroocta-2,4,6-trien-4-yl]-1,3-thiazole-4-carboxylate
PubChem CID89129644
Molecular FormulaC14H16ClNO2S
Molecular Weight297.81 g/mol
Exact Mass297.06
IUPAC Nameethyl 5-[(2E,4E,6E)-7-chloroocta-2,4,6-trien-4-yl]-1,3-thiazole-4-carboxylate
SMILESC/C=C/C(=C\C=C(/C)Cl)c1scnc1C(=O)OCC
InChIInChI=1S/C14H16ClNO2S/c1-4-6-11(8-7-10(3)15)13-12(16-9-19-13)14(17)18-5-2/h4,6-9H,5H2,1-3H3/b6-4+,10-7+,11-8+
InChIKeyWZGREGXIAVJUTO-UGBLYBQYSA-N
XLogP4.42
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2E,4E,6E)-7-chloroocta-2,4,6-trien-4-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-[(2E,4E,6E)-7-chloroocta-2,4,6-trien-4-yl]-1,3-thiazole-4-carboxylate (CID 89129644) is ethyl 5-[(2E,4E,6E)-7-chloroocta-2,4,6-trien-4-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(2E,4E,6E)-7-chloroocta-2,4,6-trien-4-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(2E,4E,6E)-7-chloroocta-2,4,6-trien-4-yl]-1,3-thiazole-4-carboxylate is C/C=C/C(=C\C=C(/C)Cl)c1scnc1C(=O)OCC.
What is the InChIKey of ethyl 5-[(2E,4E,6E)-7-chloroocta-2,4,6-trien-4-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is WZGREGXIAVJUTO-UGBLYBQYSA-N. The full InChI is InChI=1S/C14H16ClNO2S/c1-4-6-11(8-7-10(3)15)13-12(16-9-19-13)14(17)18-5-2/h4,6-9H,5H2,1-3H3/b6-4+,10-7+,11-8+.
What are the key properties of ethyl 5-[(2E,4E,6E)-7-chloroocta-2,4,6-trien-4-yl]-1,3-thiazole-4-carboxylate?
ethyl 5-[(2E,4E,6E)-7-chloroocta-2,4,6-trien-4-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 297.81 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2E,4E,6E)-7-chloroocta-2,4,6-trien-4-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 89129644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).