[4-[(2-cyano-1,3-benzothiazol-6-yl)oxymethyl]phenyl] octanoate

C23H24N2O3S — CID 153366591

IUPAC[4-[(2-cyano-1,3-benzothiazol-6-yl)oxymethyl]phenyl] octanoate
SMILESCCCCCCCC(=O)Oc1ccc(COc2ccc3nc(C#N)sc3c2)cc1
InChIInChI=1S/C23H24N2O3S/c1-2-3-4-5-6-7-23(26)28-18-10-8-17(9-11-18)16-27-19-12-13-20-21(14-19)29-22(15-24)25-20/h8-14H,2-7,16H2,1H3
InChIKeyXFUYZADXPDFWRE-UHFFFAOYSA-N
MW408.52 g/mol
LogP6.01
Rot. Bonds10

About [4-[(2-cyano-1,3-benzothiazol-6-yl)oxymethyl]phenyl] octanoate

[4-[(2-cyano-1,3-benzothiazol-6-yl)oxymethyl]phenyl] octanoate (PubChem CID 153366591) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is [4-[(2-cyano-1,3-benzothiazol-6-yl)oxymethyl]phenyl] octanoate.

Molecular Properties

Compound Name[4-[(2-cyano-1,3-benzothiazol-6-yl)oxymethyl]phenyl] octanoate
PubChem CID153366591
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name[4-[(2-cyano-1,3-benzothiazol-6-yl)oxymethyl]phenyl] octanoate
SMILESCCCCCCCC(=O)Oc1ccc(COc2ccc3nc(C#N)sc3c2)cc1
InChIInChI=1S/C23H24N2O3S/c1-2-3-4-5-6-7-23(26)28-18-10-8-17(9-11-18)16-27-19-12-13-20-21(14-19)29-22(15-24)25-20/h8-14H,2-7,16H2,1H3
InChIKeyXFUYZADXPDFWRE-UHFFFAOYSA-N
XLogP6.01
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.52
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-butoxy-1,3-benzothiazole-2-carbonitrile
CID 130461689
6-[[4-(trideuteriomethoxy)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile
CID 59248628
[4-(4-phenylmethoxyphenyl)phenyl] nonanoate
CID 101126804
[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl] octanoate
CID 4213659
N-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxymethyl]phenyl]-N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
CID 71292646
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
tert-butyl N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]carbamate
CID 58797688
(6-cyanonaphthalen-2-yl) decanoate
CID 597944
(6-cyanonaphthalen-2-yl) heptanoate
CID 22217405
1,3-benzothiazol-6-yl (Z)-octadec-9-enoate
CID 174507502
[4-(hydroxymethyl)phenyl] undecanoate
CID 167515185

Frequently Asked Questions

What is the IUPAC name of [4-[(2-cyano-1,3-benzothiazol-6-yl)oxymethyl]phenyl] octanoate?
The IUPAC name of [4-[(2-cyano-1,3-benzothiazol-6-yl)oxymethyl]phenyl] octanoate (CID 153366591) is [4-[(2-cyano-1,3-benzothiazol-6-yl)oxymethyl]phenyl] octanoate.
What is the SMILES notation for [4-[(2-cyano-1,3-benzothiazol-6-yl)oxymethyl]phenyl] octanoate?
The canonical SMILES for [4-[(2-cyano-1,3-benzothiazol-6-yl)oxymethyl]phenyl] octanoate is CCCCCCCC(=O)Oc1ccc(COc2ccc3nc(C#N)sc3c2)cc1.
What is the InChIKey of [4-[(2-cyano-1,3-benzothiazol-6-yl)oxymethyl]phenyl] octanoate?
The InChIKey is XFUYZADXPDFWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-2-3-4-5-6-7-23(26)28-18-10-8-17(9-11-18)16-27-19-12-13-20-21(14-19)29-22(15-24)25-20/h8-14H,2-7,16H2,1H3.
What are the key properties of [4-[(2-cyano-1,3-benzothiazol-6-yl)oxymethyl]phenyl] octanoate?
[4-[(2-cyano-1,3-benzothiazol-6-yl)oxymethyl]phenyl] octanoate has a molecular weight of 408.52 g/mol, XLogP of 6.01, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-cyano-1,3-benzothiazol-6-yl)oxymethyl]phenyl] octanoate is sourced from PubChem (CID 153366591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).