N-butyl-6-diazenyl-5-hexoxy-3-(1-phenoxypropan-2-yl)-1,3-benzothiazol-2-imine

C26H36N4O2S — CID 21022225

IUPACN-butyl-6-diazenyl-5-hexoxy-3-(1-phenoxypropan-2-yl)-1,3-benzothiazol-2-imine
SMILES[H]/N=N/c1cc2s/c(=N\CCCC)n(C(C)COc3ccccc3)c2cc1OCCCCCC
InChIInChI=1S/C26H36N4O2S/c1-4-6-8-12-16-31-24-18-23-25(17-22(24)29-27)33-26(28-15-7-5-2)30(23)20(3)19-32-21-13-10-9-11-14-21/h9-11,13-14,17-18,20,27H,4-8,12,15-16,19H2,1-3H3/b28-26-,29-27+
InChIKeyTUBXDHCVAGWIOW-CMFFYZNBSA-N
MW468.67 g/mol
LogP7.67
Rot. Bonds14

About N-butyl-6-diazenyl-5-hexoxy-3-(1-phenoxypropan-2-yl)-1,3-benzothiazol-2-imine

N-butyl-6-diazenyl-5-hexoxy-3-(1-phenoxypropan-2-yl)-1,3-benzothiazol-2-imine (PubChem CID 21022225) has the molecular formula C26H36N4O2S and a molecular weight of 468.67 g/mol. Its IUPAC name is N-butyl-6-diazenyl-5-hexoxy-3-(1-phenoxypropan-2-yl)-1,3-benzothiazol-2-imine.

Molecular Properties

Compound NameN-butyl-6-diazenyl-5-hexoxy-3-(1-phenoxypropan-2-yl)-1,3-benzothiazol-2-imine
PubChem CID21022225
Molecular FormulaC26H36N4O2S
Molecular Weight468.67 g/mol
Exact Mass468.26
IUPAC NameN-butyl-6-diazenyl-5-hexoxy-3-(1-phenoxypropan-2-yl)-1,3-benzothiazol-2-imine
SMILES[H]/N=N/c1cc2s/c(=N\CCCC)n(C(C)COc3ccccc3)c2cc1OCCCCCC
InChIInChI=1S/C26H36N4O2S/c1-4-6-8-12-16-31-24-18-23-25(17-22(24)29-27)33-26(28-15-7-5-2)30(23)20(3)19-32-21-13-10-9-11-14-21/h9-11,13-14,17-18,20,27H,4-8,12,15-16,19H2,1-3H3/b28-26-,29-27+
InChIKeyTUBXDHCVAGWIOW-CMFFYZNBSA-N
XLogP7.67
TPSA71.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.67
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

1-[6-diazenyl-5-hexoxy-3-(1-phenoxypropan-2-yl)-1,3-benzothiazol-2-ylidene]-3-octylurea
CID 59000279
(5-hexoxy-2-piperidin-1-yl-1,3-benzothiazol-6-yl)diazene
CID 21063535
[5-chloro-4-(4-methoxyphenyl)-2-octoxyphenyl]diazene
CID 20729312
[5-dodecylsulfanyl-4-(4-methoxyphenyl)-2-octoxyphenyl]diazene
CID 20729314
N-(3-butyl-2-butylimino-5-octoxy-1,3-benzothiazol-6-yl)acetamide
CID 10456287
pentoxybenzene;undecane
CID 174778179
(2-hexoxy-4-piperidin-1-ylphenyl)diazene
CID 20762664
ethene;nonoxybenzene;sulfane
CID 174919596
dodecoxybenzene;ethene;hydrate
CID 174804981
2,6-dimethyldodecoxybenzene
CID 163303723
2,6-dimethyltetradecoxybenzene
CID 163303720
1,2,4,5-tetrakis-decoxybenzene
CID 10556791

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-diazenyl-5-hexoxy-3-(1-phenoxypropan-2-yl)-1,3-benzothiazol-2-imine?
The IUPAC name of N-butyl-6-diazenyl-5-hexoxy-3-(1-phenoxypropan-2-yl)-1,3-benzothiazol-2-imine (CID 21022225) is N-butyl-6-diazenyl-5-hexoxy-3-(1-phenoxypropan-2-yl)-1,3-benzothiazol-2-imine.
What is the SMILES notation for N-butyl-6-diazenyl-5-hexoxy-3-(1-phenoxypropan-2-yl)-1,3-benzothiazol-2-imine?
The canonical SMILES for N-butyl-6-diazenyl-5-hexoxy-3-(1-phenoxypropan-2-yl)-1,3-benzothiazol-2-imine is [H]/N=N/c1cc2s/c(=N\CCCC)n(C(C)COc3ccccc3)c2cc1OCCCCCC.
What is the InChIKey of N-butyl-6-diazenyl-5-hexoxy-3-(1-phenoxypropan-2-yl)-1,3-benzothiazol-2-imine?
The InChIKey is TUBXDHCVAGWIOW-CMFFYZNBSA-N. The full InChI is InChI=1S/C26H36N4O2S/c1-4-6-8-12-16-31-24-18-23-25(17-22(24)29-27)33-26(28-15-7-5-2)30(23)20(3)19-32-21-13-10-9-11-14-21/h9-11,13-14,17-18,20,27H,4-8,12,15-16,19H2,1-3H3/b28-26-,29-27+.
What are the key properties of N-butyl-6-diazenyl-5-hexoxy-3-(1-phenoxypropan-2-yl)-1,3-benzothiazol-2-imine?
N-butyl-6-diazenyl-5-hexoxy-3-(1-phenoxypropan-2-yl)-1,3-benzothiazol-2-imine has a molecular weight of 468.67 g/mol, XLogP of 7.67, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-diazenyl-5-hexoxy-3-(1-phenoxypropan-2-yl)-1,3-benzothiazol-2-imine is sourced from PubChem (CID 21022225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).