ethyl 2-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

C15H16F3NO2S — CID 162592978

IUPACethyl 2-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESC/C=C\C(=C/C=C/C)c1nc(C(F)(F)F)c(C(=O)OCC)s1
InChIInChI=1S/C15H16F3NO2S/c1-4-7-9-10(8-5-2)13-19-12(15(16,17)18)11(22-13)14(20)21-6-3/h4-5,7-9H,6H2,1-3H3/b7-4+,8-5-,10-9+
InChIKeySNUQWBRUFXKBHA-GTHKGYQJSA-N
MW331.36 g/mol
LogP4.87
Rot. Bonds5

About ethyl 2-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

ethyl 2-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 162592978) has the molecular formula C15H16F3NO2S and a molecular weight of 331.36 g/mol. Its IUPAC name is ethyl 2-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
PubChem CID162592978
Molecular FormulaC15H16F3NO2S
Molecular Weight331.36 g/mol
Exact Mass331.09
IUPAC Nameethyl 2-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESC/C=C\C(=C/C=C/C)c1nc(C(F)(F)F)c(C(=O)OCC)s1
InChIInChI=1S/C15H16F3NO2S/c1-4-7-9-10(8-5-2)13-19-12(15(16,17)18)11(22-13)14(20)21-6-3/h4-5,7-9H,6H2,1-3H3/b7-4+,8-5-,10-9+
InChIKeySNUQWBRUFXKBHA-GTHKGYQJSA-N
XLogP4.87
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 54.87
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 2-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 162592978) is ethyl 2-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is C/C=C\C(=C/C=C/C)c1nc(C(F)(F)F)c(C(=O)OCC)s1.
What is the InChIKey of ethyl 2-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is SNUQWBRUFXKBHA-GTHKGYQJSA-N. The full InChI is InChI=1S/C15H16F3NO2S/c1-4-7-9-10(8-5-2)13-19-12(15(16,17)18)11(22-13)14(20)21-6-3/h4-5,7-9H,6H2,1-3H3/b7-4+,8-5-,10-9+.
What are the key properties of ethyl 2-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
ethyl 2-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 331.36 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2Z,4E,6E)-octa-2,4,6-trien-4-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 162592978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).