[4-[(E)-1,3-benzothiazol-2-yliminomethyl]phenyl] tetradecanoate

C28H36N2O2S — CID 177437063

IUPAC[4-[(E)-1,3-benzothiazol-2-yliminomethyl]phenyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)Oc1ccc(/C=N/c2nc3ccccc3s2)cc1
InChIInChI=1S/C28H36N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-17-27(31)32-24-20-18-23(19-21-24)22-29-28-30-25-15-13-14-16-26(25)33-28/h13-16,18-22H,2-12,17H2,1H3/b29-22+
InChIKeyPKMBSMHOBYYNPE-QUPMIFSKSA-N
MW464.68 g/mol
LogP8.65
Rot. Bonds15

About [4-[(E)-1,3-benzothiazol-2-yliminomethyl]phenyl] tetradecanoate

[4-[(E)-1,3-benzothiazol-2-yliminomethyl]phenyl] tetradecanoate (PubChem CID 177437063) has the molecular formula C28H36N2O2S and a molecular weight of 464.68 g/mol. Its IUPAC name is [4-[(E)-1,3-benzothiazol-2-yliminomethyl]phenyl] tetradecanoate.

Molecular Properties

Compound Name[4-[(E)-1,3-benzothiazol-2-yliminomethyl]phenyl] tetradecanoate
PubChem CID177437063
Molecular FormulaC28H36N2O2S
Molecular Weight464.68 g/mol
Exact Mass464.25
IUPAC Name[4-[(E)-1,3-benzothiazol-2-yliminomethyl]phenyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)Oc1ccc(/C=N/c2nc3ccccc3s2)cc1
InChIInChI=1S/C28H36N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-17-27(31)32-24-20-18-23(19-21-24)22-29-28-30-25-15-13-14-16-26(25)33-28/h13-16,18-22H,2-12,17H2,1H3/b29-22+
InChIKeyPKMBSMHOBYYNPE-QUPMIFSKSA-N
XLogP8.65
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.68
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(1,3-benzothiazol-2-yl)-1-(4-dodecoxyphenyl)methanimine
CID 177492082
[4-[(4-methylsulfanylphenyl)methylideneamino]phenyl] dodecanoate
CID 71677174
[4-[(4-cyanophenyl)methylideneamino]phenyl] heptanoate
CID 71441580
[4-[(4-cyanophenyl)methylideneamino]phenyl] octanoate
CID 71380754
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl tridecanoate
CID 54389784
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873
1-(1,3-benzothiazol-2-yl)heptan-1-one
CID 166523778
(4-formylphenyl) hexanoate
CID 3084911
(4-formylphenyl) octanoate;4-hydroxybenzaldehyde
CID 161257704

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-1,3-benzothiazol-2-yliminomethyl]phenyl] tetradecanoate?
The IUPAC name of [4-[(E)-1,3-benzothiazol-2-yliminomethyl]phenyl] tetradecanoate (CID 177437063) is [4-[(E)-1,3-benzothiazol-2-yliminomethyl]phenyl] tetradecanoate.
What is the SMILES notation for [4-[(E)-1,3-benzothiazol-2-yliminomethyl]phenyl] tetradecanoate?
The canonical SMILES for [4-[(E)-1,3-benzothiazol-2-yliminomethyl]phenyl] tetradecanoate is CCCCCCCCCCCCCC(=O)Oc1ccc(/C=N/c2nc3ccccc3s2)cc1.
What is the InChIKey of [4-[(E)-1,3-benzothiazol-2-yliminomethyl]phenyl] tetradecanoate?
The InChIKey is PKMBSMHOBYYNPE-QUPMIFSKSA-N. The full InChI is InChI=1S/C28H36N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-17-27(31)32-24-20-18-23(19-21-24)22-29-28-30-25-15-13-14-16-26(25)33-28/h13-16,18-22H,2-12,17H2,1H3/b29-22+.
What are the key properties of [4-[(E)-1,3-benzothiazol-2-yliminomethyl]phenyl] tetradecanoate?
[4-[(E)-1,3-benzothiazol-2-yliminomethyl]phenyl] tetradecanoate has a molecular weight of 464.68 g/mol, XLogP of 8.65, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-1,3-benzothiazol-2-yliminomethyl]phenyl] tetradecanoate is sourced from PubChem (CID 177437063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).