[4-(10-bromodecoxy)phenyl]-(6-ethoxy-1,3-benzothiazol-2-yl)diazene

C25H32BrN3O2S — CID 102525998

IUPAC[4-(10-bromodecoxy)phenyl]-(6-ethoxy-1,3-benzothiazol-2-yl)diazene
SMILESCCOc1ccc2nc(/N=N/c3ccc(OCCCCCCCCCCBr)cc3)sc2c1
InChIInChI=1S/C25H32BrN3O2S/c1-2-30-22-15-16-23-24(19-22)32-25(27-23)29-28-20-11-13-21(14-12-20)31-18-10-8-6-4-3-5-7-9-17-26/h11-16,19H,2-10,17-18H2,1H3/b29-28+
InChIKeyZMRWDWDKXCJYPO-ZQHSETAFSA-N
MW518.52 g/mol
LogP9.00
Rot. Bonds15

About [4-(10-bromodecoxy)phenyl]-(6-ethoxy-1,3-benzothiazol-2-yl)diazene

[4-(10-bromodecoxy)phenyl]-(6-ethoxy-1,3-benzothiazol-2-yl)diazene (PubChem CID 102525998) has the molecular formula C25H32BrN3O2S and a molecular weight of 518.52 g/mol. Its IUPAC name is [4-(10-bromodecoxy)phenyl]-(6-ethoxy-1,3-benzothiazol-2-yl)diazene.

Molecular Properties

Compound Name[4-(10-bromodecoxy)phenyl]-(6-ethoxy-1,3-benzothiazol-2-yl)diazene
PubChem CID102525998
Molecular FormulaC25H32BrN3O2S
Molecular Weight518.52 g/mol
Exact Mass517.14
IUPAC Name[4-(10-bromodecoxy)phenyl]-(6-ethoxy-1,3-benzothiazol-2-yl)diazene
SMILESCCOc1ccc2nc(/N=N/c3ccc(OCCCCCCCCCCBr)cc3)sc2c1
InChIInChI=1S/C25H32BrN3O2S/c1-2-30-22-15-16-23-24(19-22)32-25(27-23)29-28-20-11-13-21(14-12-20)31-18-10-8-6-4-3-5-7-9-17-26/h11-16,19H,2-10,17-18H2,1H3/b29-28+
InChIKeyZMRWDWDKXCJYPO-ZQHSETAFSA-N
XLogP9.00
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.52
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(6-bromohexoxy)phenyl]-(6-ethoxy-1,3-benzothiazol-2-yl)diazene
CID 102525993
3-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)diazenyl]-N-methylanilino]propanenitrile
CID 165342846
5-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide
CID 107907240
6-dodecoxy-2-(4-dodecoxyphenyl)-1,3-benzothiazole
CID 102049010
[4-(3-bromopropoxy)phenyl]-(4-methoxyphenyl)diazene
CID 86177503
(4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 101490875
2-bromo-6-propoxy-1,3-benzothiazole
CID 97033817
[3,5-bis[6-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]hexoxy]phenyl]methanol
CID 101415103
1-(4-bromobutoxy)-3-ethoxybenzene
CID 62338454
6-ethoxy-2-[(6-ethoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 22748454
[4-[2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyethyl]phenyl]-[2-[(4-ethoxyphenyl)diazenyl]-1,3-benzothiazol-5-yl]diazene
CID 170542708
bis(4-heptoxyphenyl)diazene
CID 13087198

Frequently Asked Questions

What is the IUPAC name of [4-(10-bromodecoxy)phenyl]-(6-ethoxy-1,3-benzothiazol-2-yl)diazene?
The IUPAC name of [4-(10-bromodecoxy)phenyl]-(6-ethoxy-1,3-benzothiazol-2-yl)diazene (CID 102525998) is [4-(10-bromodecoxy)phenyl]-(6-ethoxy-1,3-benzothiazol-2-yl)diazene.
What is the SMILES notation for [4-(10-bromodecoxy)phenyl]-(6-ethoxy-1,3-benzothiazol-2-yl)diazene?
The canonical SMILES for [4-(10-bromodecoxy)phenyl]-(6-ethoxy-1,3-benzothiazol-2-yl)diazene is CCOc1ccc2nc(/N=N/c3ccc(OCCCCCCCCCCBr)cc3)sc2c1.
What is the InChIKey of [4-(10-bromodecoxy)phenyl]-(6-ethoxy-1,3-benzothiazol-2-yl)diazene?
The InChIKey is ZMRWDWDKXCJYPO-ZQHSETAFSA-N. The full InChI is InChI=1S/C25H32BrN3O2S/c1-2-30-22-15-16-23-24(19-22)32-25(27-23)29-28-20-11-13-21(14-12-20)31-18-10-8-6-4-3-5-7-9-17-26/h11-16,19H,2-10,17-18H2,1H3/b29-28+.
What are the key properties of [4-(10-bromodecoxy)phenyl]-(6-ethoxy-1,3-benzothiazol-2-yl)diazene?
[4-(10-bromodecoxy)phenyl]-(6-ethoxy-1,3-benzothiazol-2-yl)diazene has a molecular weight of 518.52 g/mol, XLogP of 9.00, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(10-bromodecoxy)phenyl]-(6-ethoxy-1,3-benzothiazol-2-yl)diazene is sourced from PubChem (CID 102525998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).