octyl (E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoate

C15H23NO2S — CID 157026560

IUPACoctyl (E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoate
SMILESCCCCCCCCOC(=O)/C=C/c1cnc(C)s1
InChIInChI=1S/C15H23NO2S/c1-3-4-5-6-7-8-11-18-15(17)10-9-14-12-16-13(2)19-14/h9-10,12H,3-8,11H2,1-2H3/b10-9+
InChIKeyKDVCQSKMOIMIJV-MDZDMXLPSA-N
MW281.42 g/mol
LogP4.37
Rot. Bonds9

About octyl (E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoate

octyl (E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoate (PubChem CID 157026560) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is octyl (E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoate.

Molecular Properties

Compound Nameoctyl (E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoate
PubChem CID157026560
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Nameoctyl (E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoate
SMILESCCCCCCCCOC(=O)/C=C/c1cnc(C)s1
InChIInChI=1S/C15H23NO2S/c1-3-4-5-6-7-8-11-18-15(17)10-9-14-12-16-13(2)19-14/h9-10,12H,3-8,11H2,1-2H3/b10-9+
InChIKeyKDVCQSKMOIMIJV-MDZDMXLPSA-N
XLogP4.37
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 54.37
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

butyl (E)-3-[2-(5-hydroxynonan-5-yl)-1,3-thiazol-5-yl]prop-2-enoate
CID 46895255
octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
didodecyl (Z)-but-2-enedioate
CID 5354846
dihexyl (Z)-but-2-enedioate
CID 5271573
diundecyl (Z)-but-2-enedioate
CID 5354455
butyl (E)-3-(5-formylthiophen-2-yl)prop-2-enoate
CID 102244705
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424
CID 87328698
CID 87328698
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393

Frequently Asked Questions

What is the IUPAC name of octyl (E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoate?
The IUPAC name of octyl (E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoate (CID 157026560) is octyl (E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoate.
What is the SMILES notation for octyl (E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoate?
The canonical SMILES for octyl (E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoate is CCCCCCCCOC(=O)/C=C/c1cnc(C)s1.
What is the InChIKey of octyl (E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoate?
The InChIKey is KDVCQSKMOIMIJV-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-3-4-5-6-7-8-11-18-15(17)10-9-14-12-16-13(2)19-14/h9-10,12H,3-8,11H2,1-2H3/b10-9+.
What are the key properties of octyl (E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoate?
octyl (E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoate has a molecular weight of 281.42 g/mol, XLogP of 4.37, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoate is sourced from PubChem (CID 157026560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).