(E)-N-(1,3-benzothiazol-2-yl)-1-(4-dodecoxyphenyl)methanimine

C26H34N2OS — CID 177492082

IUPAC(E)-N-(1,3-benzothiazol-2-yl)-1-(4-dodecoxyphenyl)methanimine
SMILESCCCCCCCCCCCCOc1ccc(/C=N/c2nc3ccccc3s2)cc1
InChIInChI=1S/C26H34N2OS/c1-2-3-4-5-6-7-8-9-10-13-20-29-23-18-16-22(17-19-23)21-27-26-28-24-14-11-12-15-25(24)30-26/h11-12,14-19,21H,2-10,13,20H2,1H3/b27-21+
InChIKeyQFQBSUXGRKYZOE-SZXQPVLSSA-N
MW422.64 g/mol
LogP8.35
Rot. Bonds14

About (E)-N-(1,3-benzothiazol-2-yl)-1-(4-dodecoxyphenyl)methanimine

(E)-N-(1,3-benzothiazol-2-yl)-1-(4-dodecoxyphenyl)methanimine (PubChem CID 177492082) has the molecular formula C26H34N2OS and a molecular weight of 422.64 g/mol. Its IUPAC name is (E)-N-(1,3-benzothiazol-2-yl)-1-(4-dodecoxyphenyl)methanimine.

Molecular Properties

Compound Name(E)-N-(1,3-benzothiazol-2-yl)-1-(4-dodecoxyphenyl)methanimine
PubChem CID177492082
Molecular FormulaC26H34N2OS
Molecular Weight422.64 g/mol
Exact Mass422.24
IUPAC Name(E)-N-(1,3-benzothiazol-2-yl)-1-(4-dodecoxyphenyl)methanimine
SMILESCCCCCCCCCCCCOc1ccc(/C=N/c2nc3ccccc3s2)cc1
InChIInChI=1S/C26H34N2OS/c1-2-3-4-5-6-7-8-9-10-13-20-29-23-18-16-22(17-19-23)21-27-26-28-24-14-11-12-15-25(24)30-26/h11-12,14-19,21H,2-10,13,20H2,1H3/b27-21+
InChIKeyQFQBSUXGRKYZOE-SZXQPVLSSA-N
XLogP8.35
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.64
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-1,3-benzothiazol-2-yliminomethyl]phenyl] tetradecanoate
CID 177437063
N-(4-hexoxyphenyl)-1-[4-[(4-hexoxyphenyl)iminomethyl]phenyl]methanimine
CID 101374448
N-(4-hexoxyphenyl)-1-(4-methoxyphenyl)methanimine
CID 86094874
N-(1-benzylbenzimidazol-2-yl)-1-(4-decoxyphenyl)methanimine
CID 3711243
4-[(4-dodecoxyphenyl)methylideneamino]phenol
CID 18443748
1-(4-ethoxyphenyl)-N-(4-hexadecoxyphenyl)methanimine
CID 102390426
1-(4-methoxyphenyl)-N-(4-pentoxyphenyl)methanimine
CID 102149823
(E)-N-(1,3-benzothiazol-2-yl)-3-(4-butoxyphenyl)prop-2-enamide
CID 19175586
(4-heptoxyphenyl)methylidenehydrazine
CID 168529039
1-(4-ethoxyphenyl)-N-(4-pentoxyphenyl)methanimine
CID 71354191
N-(4-ethylphenyl)-1-(4-hexadecoxyphenyl)methanimine
CID 2753474
1-(4-decoxyphenyl)-N-(4-ethenylphenyl)methanimine
CID 59991212

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzothiazol-2-yl)-1-(4-dodecoxyphenyl)methanimine?
The IUPAC name of (E)-N-(1,3-benzothiazol-2-yl)-1-(4-dodecoxyphenyl)methanimine (CID 177492082) is (E)-N-(1,3-benzothiazol-2-yl)-1-(4-dodecoxyphenyl)methanimine.
What is the SMILES notation for (E)-N-(1,3-benzothiazol-2-yl)-1-(4-dodecoxyphenyl)methanimine?
The canonical SMILES for (E)-N-(1,3-benzothiazol-2-yl)-1-(4-dodecoxyphenyl)methanimine is CCCCCCCCCCCCOc1ccc(/C=N/c2nc3ccccc3s2)cc1.
What is the InChIKey of (E)-N-(1,3-benzothiazol-2-yl)-1-(4-dodecoxyphenyl)methanimine?
The InChIKey is QFQBSUXGRKYZOE-SZXQPVLSSA-N. The full InChI is InChI=1S/C26H34N2OS/c1-2-3-4-5-6-7-8-9-10-13-20-29-23-18-16-22(17-19-23)21-27-26-28-24-14-11-12-15-25(24)30-26/h11-12,14-19,21H,2-10,13,20H2,1H3/b27-21+.
What are the key properties of (E)-N-(1,3-benzothiazol-2-yl)-1-(4-dodecoxyphenyl)methanimine?
(E)-N-(1,3-benzothiazol-2-yl)-1-(4-dodecoxyphenyl)methanimine has a molecular weight of 422.64 g/mol, XLogP of 8.35, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzothiazol-2-yl)-1-(4-dodecoxyphenyl)methanimine is sourced from PubChem (CID 177492082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).