[4-[2-[4-[(E)-oct-2-enoyl]oxyphenyl]-1,3-thiazol-5-yl]phenyl] (E)-oct-2-enoate

C31H35NO4S — CID 23432034

IUPAC[4-[2-[4-[(E)-oct-2-enoyl]oxyphenyl]-1,3-thiazol-5-yl]phenyl] (E)-oct-2-enoate
SMILESCCCCC/C=C/C(=O)Oc1ccc(-c2cnc(-c3ccc(OC(=O)/C=C/CCCCC)cc3)s2)cc1
InChIInChI=1S/C31H35NO4S/c1-3-5-7-9-11-13-29(33)35-26-19-15-24(16-20-26)28-23-32-31(37-28)25-17-21-27(22-18-25)36-30(34)14-12-10-8-6-4-2/h11-23H,3-10H2,1-2H3/b13-11+,14-12+
InChIKeyNXJMAZFRENLPOP-PHEQNACWSA-N
MW517.69 g/mol
LogP8.56
Rot. Bonds14

About [4-[2-[4-[(E)-oct-2-enoyl]oxyphenyl]-1,3-thiazol-5-yl]phenyl] (E)-oct-2-enoate

[4-[2-[4-[(E)-oct-2-enoyl]oxyphenyl]-1,3-thiazol-5-yl]phenyl] (E)-oct-2-enoate (PubChem CID 23432034) has the molecular formula C31H35NO4S and a molecular weight of 517.69 g/mol. Its IUPAC name is [4-[2-[4-[(E)-oct-2-enoyl]oxyphenyl]-1,3-thiazol-5-yl]phenyl] (E)-oct-2-enoate.

Molecular Properties

Compound Name[4-[2-[4-[(E)-oct-2-enoyl]oxyphenyl]-1,3-thiazol-5-yl]phenyl] (E)-oct-2-enoate
PubChem CID23432034
Molecular FormulaC31H35NO4S
Molecular Weight517.69 g/mol
Exact Mass517.23
IUPAC Name[4-[2-[4-[(E)-oct-2-enoyl]oxyphenyl]-1,3-thiazol-5-yl]phenyl] (E)-oct-2-enoate
SMILESCCCCC/C=C/C(=O)Oc1ccc(-c2cnc(-c3ccc(OC(=O)/C=C/CCCCC)cc3)s2)cc1
InChIInChI=1S/C31H35NO4S/c1-3-5-7-9-11-13-29(33)35-26-19-15-24(16-20-26)28-23-32-31(37-28)25-17-21-27(22-18-25)36-30(34)14-12-10-8-6-4-2/h11-23H,3-10H2,1-2H3/b13-11+,14-12+
InChIKeyNXJMAZFRENLPOP-PHEQNACWSA-N
XLogP8.56
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.69
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[4-[(E)-oct-2-enoyl]oxyphenyl]thiophen-2-yl]phenyl] (E)-oct-2-enoate
CID 23432211
[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
2,5-bis[4-[(E)-hept-2-enoxy]phenyl]-1,3-thiazole
CID 23432308
[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
[4-(5-propyl-1,3-thiazol-2-yl)phenyl] pent-2-enoate
CID 54450667
[4-[4-(5-octyl-1,3-thiazol-2-yl)phenyl]phenyl] but-2-enoate
CID 54565236
phenyl (E)-triacont-2-enoate
CID 23321595
phenyl docos-2-enoate
CID 54459055
[4-[2-(4-hexylphenyl)-1,3-thiazol-5-yl]phenyl] 4-[butyl(dimethyl)silyl]butanoate
CID 19757578
[5-[4-(4-pentylphenyl)phenyl]thiophen-2-yl] (E)-hex-2-enoate
CID 23432243

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[(E)-oct-2-enoyl]oxyphenyl]-1,3-thiazol-5-yl]phenyl] (E)-oct-2-enoate?
The IUPAC name of [4-[2-[4-[(E)-oct-2-enoyl]oxyphenyl]-1,3-thiazol-5-yl]phenyl] (E)-oct-2-enoate (CID 23432034) is [4-[2-[4-[(E)-oct-2-enoyl]oxyphenyl]-1,3-thiazol-5-yl]phenyl] (E)-oct-2-enoate.
What is the SMILES notation for [4-[2-[4-[(E)-oct-2-enoyl]oxyphenyl]-1,3-thiazol-5-yl]phenyl] (E)-oct-2-enoate?
The canonical SMILES for [4-[2-[4-[(E)-oct-2-enoyl]oxyphenyl]-1,3-thiazol-5-yl]phenyl] (E)-oct-2-enoate is CCCCC/C=C/C(=O)Oc1ccc(-c2cnc(-c3ccc(OC(=O)/C=C/CCCCC)cc3)s2)cc1.
What is the InChIKey of [4-[2-[4-[(E)-oct-2-enoyl]oxyphenyl]-1,3-thiazol-5-yl]phenyl] (E)-oct-2-enoate?
The InChIKey is NXJMAZFRENLPOP-PHEQNACWSA-N. The full InChI is InChI=1S/C31H35NO4S/c1-3-5-7-9-11-13-29(33)35-26-19-15-24(16-20-26)28-23-32-31(37-28)25-17-21-27(22-18-25)36-30(34)14-12-10-8-6-4-2/h11-23H,3-10H2,1-2H3/b13-11+,14-12+.
What are the key properties of [4-[2-[4-[(E)-oct-2-enoyl]oxyphenyl]-1,3-thiazol-5-yl]phenyl] (E)-oct-2-enoate?
[4-[2-[4-[(E)-oct-2-enoyl]oxyphenyl]-1,3-thiazol-5-yl]phenyl] (E)-oct-2-enoate has a molecular weight of 517.69 g/mol, XLogP of 8.56, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[(E)-oct-2-enoyl]oxyphenyl]-1,3-thiazol-5-yl]phenyl] (E)-oct-2-enoate is sourced from PubChem (CID 23432034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).