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

C27H31NO2S — CID 54565236

IUPAC[4-[4-(5-octyl-1,3-thiazol-2-yl)phenyl]phenyl] but-2-enoate
SMILESCC=CC(=O)Oc1ccc(-c2ccc(-c3ncc(CCCCCCCC)s3)cc2)cc1
InChIInChI=1S/C27H31NO2S/c1-3-5-6-7-8-9-11-25-20-28-27(31-25)23-14-12-21(13-15-23)22-16-18-24(19-17-22)30-26(29)10-4-2/h4,10,12-20H,3,5-9,11H2,1-2H3
InChIKeyZTIQEXVLDORTGT-UHFFFAOYSA-N
MW433.62 g/mol
LogP7.86
Rot. Bonds11

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

[4-[4-(5-octyl-1,3-thiazol-2-yl)phenyl]phenyl] but-2-enoate (PubChem CID 54565236) has the molecular formula C27H31NO2S and a molecular weight of 433.62 g/mol. Its IUPAC name is [4-[4-(5-octyl-1,3-thiazol-2-yl)phenyl]phenyl] but-2-enoate.

Molecular Properties

Compound Name[4-[4-(5-octyl-1,3-thiazol-2-yl)phenyl]phenyl] but-2-enoate
PubChem CID54565236
Molecular FormulaC27H31NO2S
Molecular Weight433.62 g/mol
Exact Mass433.21
IUPAC Name[4-[4-(5-octyl-1,3-thiazol-2-yl)phenyl]phenyl] but-2-enoate
SMILESCC=CC(=O)Oc1ccc(-c2ccc(-c3ncc(CCCCCCCC)s3)cc2)cc1
InChIInChI=1S/C27H31NO2S/c1-3-5-6-7-8-9-11-25-20-28-27(31-25)23-14-12-21(13-15-23)22-16-18-24(19-17-22)30-26(29)10-4-2/h4,10,12-20H,3,5-9,11H2,1-2H3
InChIKeyZTIQEXVLDORTGT-UHFFFAOYSA-N
XLogP7.86
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.62
LogP ≤ 57.86
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-octyl-1,3-thiazol-2-yl)phenyl] (E)-hex-2-enoate
CID 23432060
[4-(5-butyl-1,3-thiazol-2-yl)phenyl] (E)-hex-2-enoate
CID 23432344
[4-[4-(5-pentyl-1,3,4-thiadiazol-2-yl)phenyl]phenyl] (E)-but-2-enoate
CID 23432310
[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-(5-octylthiophen-2-yl)phenyl] (2E,4E)-hexa-2,4-dienoate
CID 101164553
[4-(4-octylphenyl)phenyl] prop-2-enoate
CID 20751952
[4-[2-(4-octylphenyl)-1,3-thiazol-5-yl]phenyl] nonanoate
CID 23354791
2-[4-[(E)-hex-4-enoxy]phenyl]-5-propyl-1,3-thiazole
CID 23432183
[4-[2-(4-hexylphenyl)-1,3-thiazol-5-yl]phenyl] 4-[butyl(dimethyl)silyl]butanoate
CID 19757578
5-butyl-2-phenyl-1,3-thiazole
CID 67548106
[4-(5-ethylthiophen-2-yl)phenyl] (E)-but-2-enoate
CID 23432251

Frequently Asked Questions

What is the IUPAC name of [4-[4-(5-octyl-1,3-thiazol-2-yl)phenyl]phenyl] but-2-enoate?
The IUPAC name of [4-[4-(5-octyl-1,3-thiazol-2-yl)phenyl]phenyl] but-2-enoate (CID 54565236) is [4-[4-(5-octyl-1,3-thiazol-2-yl)phenyl]phenyl] but-2-enoate.
What is the SMILES notation for [4-[4-(5-octyl-1,3-thiazol-2-yl)phenyl]phenyl] but-2-enoate?
The canonical SMILES for [4-[4-(5-octyl-1,3-thiazol-2-yl)phenyl]phenyl] but-2-enoate is CC=CC(=O)Oc1ccc(-c2ccc(-c3ncc(CCCCCCCC)s3)cc2)cc1.
What is the InChIKey of [4-[4-(5-octyl-1,3-thiazol-2-yl)phenyl]phenyl] but-2-enoate?
The InChIKey is ZTIQEXVLDORTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO2S/c1-3-5-6-7-8-9-11-25-20-28-27(31-25)23-14-12-21(13-15-23)22-16-18-24(19-17-22)30-26(29)10-4-2/h4,10,12-20H,3,5-9,11H2,1-2H3.
What are the key properties of [4-[4-(5-octyl-1,3-thiazol-2-yl)phenyl]phenyl] but-2-enoate?
[4-[4-(5-octyl-1,3-thiazol-2-yl)phenyl]phenyl] but-2-enoate has a molecular weight of 433.62 g/mol, XLogP of 7.86, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(5-octyl-1,3-thiazol-2-yl)phenyl]phenyl] but-2-enoate is sourced from PubChem (CID 54565236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).