5-octoxy-2-[(E)-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]phenol

C31H43N3O3S — CID 177478142

IUPAC5-octoxy-2-[(E)-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]phenol
SMILESCCCCCCCCOc1ccc(-c2nnc(/N=C/c3ccc(OCCCCCCCC)cc3O)s2)cc1
InChIInChI=1S/C31H43N3O3S/c1-3-5-7-9-11-13-21-36-27-18-15-25(16-19-27)30-33-34-31(38-30)32-24-26-17-20-28(23-29(26)35)37-22-14-12-10-8-6-4-2/h15-20,23-24,35H,3-14,21-22H2,1-2H3/b32-24+
InChIKeyBLNHPJQBFOGSCY-FEZSWGLMSA-N
MW537.77 g/mol
LogP9.14
Rot. Bonds19

About 5-octoxy-2-[(E)-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]phenol

5-octoxy-2-[(E)-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]phenol (PubChem CID 177478142) has the molecular formula C31H43N3O3S and a molecular weight of 537.77 g/mol. Its IUPAC name is 5-octoxy-2-[(E)-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]phenol.

Molecular Properties

Compound Name5-octoxy-2-[(E)-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]phenol
PubChem CID177478142
Molecular FormulaC31H43N3O3S
Molecular Weight537.77 g/mol
Exact Mass537.30
IUPAC Name5-octoxy-2-[(E)-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]phenol
SMILESCCCCCCCCOc1ccc(-c2nnc(/N=C/c3ccc(OCCCCCCCC)cc3O)s2)cc1
InChIInChI=1S/C31H43N3O3S/c1-3-5-7-9-11-13-21-36-27-18-15-25(16-19-27)30-33-34-31(38-30)32-24-26-17-20-28(23-29(26)35)37-22-14-12-10-8-6-4-2/h15-20,23-24,35H,3-14,21-22H2,1-2H3/b32-24+
InChIKeyBLNHPJQBFOGSCY-FEZSWGLMSA-N
XLogP9.14
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.77
LogP ≤ 59.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[(4-hexoxyphenyl)iminomethyl]-5-octoxyphenol
CID 136805582
2-[[4-[11-[4-[(2-hydroxy-4-octoxyphenyl)methylideneamino]phenoxy]undecoxy]phenyl]iminomethyl]-5-octoxyphenol
CID 136872509
2-[(4-octoxyphenyl)iminomethyl]-5-pentoxyphenol
CID 136805594
2-[[4-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-octadecoxyphenol
CID 136722312
5-hexoxy-2-[(Z)-[(Z)-(4-hexoxy-2-hydroxyphenyl)methylidenehydrazinylidene]methyl]phenol
CID 136897173
(4-decoxyphenyl)-[5-(4-nonoxyphenyl)-1,3,4-thiadiazol-2-yl]diazene
CID 102093355
5-hexoxy-2-[(4-hexylphenyl)iminomethyl]phenol
CID 4594157
2-[(4-decylphenyl)iminomethyl]-5-dodecoxyphenol
CID 136819970
5-heptoxy-2-[(4-methoxyphenyl)iminomethyl]phenol
CID 136805542
5-butoxy-2-[[4-[(4-butoxy-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol
CID 136722310
5-nonadecoxy-2-(octadecyliminomethyl)phenol
CID 136694995
2-(octadecyliminomethyl)-5-undecoxyphenol
CID 136694989

Frequently Asked Questions

What is the IUPAC name of 5-octoxy-2-[(E)-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]phenol?
The IUPAC name of 5-octoxy-2-[(E)-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]phenol (CID 177478142) is 5-octoxy-2-[(E)-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]phenol.
What is the SMILES notation for 5-octoxy-2-[(E)-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]phenol?
The canonical SMILES for 5-octoxy-2-[(E)-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]phenol is CCCCCCCCOc1ccc(-c2nnc(/N=C/c3ccc(OCCCCCCCC)cc3O)s2)cc1.
What is the InChIKey of 5-octoxy-2-[(E)-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]phenol?
The InChIKey is BLNHPJQBFOGSCY-FEZSWGLMSA-N. The full InChI is InChI=1S/C31H43N3O3S/c1-3-5-7-9-11-13-21-36-27-18-15-25(16-19-27)30-33-34-31(38-30)32-24-26-17-20-28(23-29(26)35)37-22-14-12-10-8-6-4-2/h15-20,23-24,35H,3-14,21-22H2,1-2H3/b32-24+.
What are the key properties of 5-octoxy-2-[(E)-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]phenol?
5-octoxy-2-[(E)-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]phenol has a molecular weight of 537.77 g/mol, XLogP of 9.14, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octoxy-2-[(E)-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]phenol is sourced from PubChem (CID 177478142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).