[4-(5-octyl-1,3-thiazol-2-yl)phenyl] (E)-hex-2-enoate

C23H31NO2S — CID 23432060

IUPAC[4-(5-octyl-1,3-thiazol-2-yl)phenyl] (E)-hex-2-enoate
SMILESCCC/C=C/C(=O)Oc1ccc(-c2ncc(CCCCCCCC)s2)cc1
InChIInChI=1S/C23H31NO2S/c1-3-5-7-8-9-11-12-21-18-24-23(27-21)19-14-16-20(17-15-19)26-22(25)13-10-6-4-2/h10,13-18H,3-9,11-12H2,1-2H3/b13-10+
InChIKeyCTYKGPBHANCGDK-JLHYYAGUSA-N
MW385.57 g/mol
LogP6.97
Rot. Bonds12

About [4-(5-octyl-1,3-thiazol-2-yl)phenyl] (E)-hex-2-enoate

[4-(5-octyl-1,3-thiazol-2-yl)phenyl] (E)-hex-2-enoate (PubChem CID 23432060) has the molecular formula C23H31NO2S and a molecular weight of 385.57 g/mol. Its IUPAC name is [4-(5-octyl-1,3-thiazol-2-yl)phenyl] (E)-hex-2-enoate.

Molecular Properties

Compound Name[4-(5-octyl-1,3-thiazol-2-yl)phenyl] (E)-hex-2-enoate
PubChem CID23432060
Molecular FormulaC23H31NO2S
Molecular Weight385.57 g/mol
Exact Mass385.21
IUPAC Name[4-(5-octyl-1,3-thiazol-2-yl)phenyl] (E)-hex-2-enoate
SMILESCCC/C=C/C(=O)Oc1ccc(-c2ncc(CCCCCCCC)s2)cc1
InChIInChI=1S/C23H31NO2S/c1-3-5-7-8-9-11-12-21-18-24-23(27-21)19-14-16-20(17-15-19)26-22(25)13-10-6-4-2/h10,13-18H,3-9,11-12H2,1-2H3/b13-10+
InChIKeyCTYKGPBHANCGDK-JLHYYAGUSA-N
XLogP6.97
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.57
LogP ≤ 56.97
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(5-butyl-1,3-thiazol-2-yl)phenyl] (E)-hex-2-enoate
CID 23432344
[4-[4-(5-octyl-1,3-thiazol-2-yl)phenyl]phenyl] but-2-enoate
CID 54565236
[4-(5-propyl-1,3-thiazol-2-yl)phenyl] pent-2-enoate
CID 54450667
[4-[2-[4-[(E)-oct-2-enoyl]oxyphenyl]-1,3-thiazol-5-yl]phenyl] (E)-oct-2-enoate
CID 23432034
[4-[4-(5-propyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] hex-2-enoate
CID 54564112
[4-[5-[4-[(E)-oct-2-enoyl]oxyphenyl]thiophen-2-yl]phenyl] (E)-oct-2-enoate
CID 23432211
[5-[4-(4-pentylphenyl)phenyl]thiophen-2-yl] (E)-hex-2-enoate
CID 23432243
[4-[5-[4-[(E)-oct-2-enoyl]oxyphenyl]furan-2-yl]phenyl] (E)-oct-2-enoate
CID 23432260
[4-[2-(4-octylphenyl)-1,3-thiazol-5-yl]phenyl] nonanoate
CID 23354791
[3-fluoro-4-(5-pentylthiophen-2-yl)phenyl] (E)-hex-2-enoate
CID 23432201
2-[4-[(E)-hex-4-enoxy]phenyl]-5-propyl-1,3-thiazole
CID 23432183
[4-[4-(5-pentyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] (E)-but-2-enoate
CID 23432310

Frequently Asked Questions

What is the IUPAC name of [4-(5-octyl-1,3-thiazol-2-yl)phenyl] (E)-hex-2-enoate?
The IUPAC name of [4-(5-octyl-1,3-thiazol-2-yl)phenyl] (E)-hex-2-enoate (CID 23432060) is [4-(5-octyl-1,3-thiazol-2-yl)phenyl] (E)-hex-2-enoate.
What is the SMILES notation for [4-(5-octyl-1,3-thiazol-2-yl)phenyl] (E)-hex-2-enoate?
The canonical SMILES for [4-(5-octyl-1,3-thiazol-2-yl)phenyl] (E)-hex-2-enoate is CCC/C=C/C(=O)Oc1ccc(-c2ncc(CCCCCCCC)s2)cc1.
What is the InChIKey of [4-(5-octyl-1,3-thiazol-2-yl)phenyl] (E)-hex-2-enoate?
The InChIKey is CTYKGPBHANCGDK-JLHYYAGUSA-N. The full InChI is InChI=1S/C23H31NO2S/c1-3-5-7-8-9-11-12-21-18-24-23(27-21)19-14-16-20(17-15-19)26-22(25)13-10-6-4-2/h10,13-18H,3-9,11-12H2,1-2H3/b13-10+.
What are the key properties of [4-(5-octyl-1,3-thiazol-2-yl)phenyl] (E)-hex-2-enoate?
[4-(5-octyl-1,3-thiazol-2-yl)phenyl] (E)-hex-2-enoate has a molecular weight of 385.57 g/mol, XLogP of 6.97, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-octyl-1,3-thiazol-2-yl)phenyl] (E)-hex-2-enoate is sourced from PubChem (CID 23432060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).