2-(5-dodecoxy-1,3-thiazol-2-yl)benzonitrile

C22H30N2OS — CID 101484783

IUPAC2-(5-dodecoxy-1,3-thiazol-2-yl)benzonitrile
SMILESCCCCCCCCCCCCOc1cnc(-c2ccccc2C#N)s1
InChIInChI=1S/C22H30N2OS/c1-2-3-4-5-6-7-8-9-10-13-16-25-21-18-24-22(26-21)20-15-12-11-14-19(20)17-23/h11-12,14-15,18H,2-10,13,16H2,1H3
InChIKeyOFGZBNCAIXQCOJ-UHFFFAOYSA-N
MW370.56 g/mol
LogP6.98
Rot. Bonds13

About 2-(5-dodecoxy-1,3-thiazol-2-yl)benzonitrile

2-(5-dodecoxy-1,3-thiazol-2-yl)benzonitrile (PubChem CID 101484783) has the molecular formula C22H30N2OS and a molecular weight of 370.56 g/mol. Its IUPAC name is 2-(5-dodecoxy-1,3-thiazol-2-yl)benzonitrile.

Molecular Properties

Compound Name2-(5-dodecoxy-1,3-thiazol-2-yl)benzonitrile
PubChem CID101484783
Molecular FormulaC22H30N2OS
Molecular Weight370.56 g/mol
Exact Mass370.21
IUPAC Name2-(5-dodecoxy-1,3-thiazol-2-yl)benzonitrile
SMILESCCCCCCCCCCCCOc1cnc(-c2ccccc2C#N)s1
InChIInChI=1S/C22H30N2OS/c1-2-3-4-5-6-7-8-9-10-13-16-25-21-18-24-22(26-21)20-15-12-11-14-19(20)17-23/h11-12,14-15,18H,2-10,13,16H2,1H3
InChIKeyOFGZBNCAIXQCOJ-UHFFFAOYSA-N
XLogP6.98
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.56
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2-(2-hexoxyphenyl)benzonitrile;2-methylprop-2-enoate
CID 18935720
2-dihexoxyboranylbenzonitrile
CID 140624047
1,5-dihexoxynaphthalene-2,6-dicarbonitrile
CID 10667387
(2-cyanophenyl) 2-octoxybenzoate
CID 150082093
2-(5-ethylpyrimidin-2-yl)benzonitrile
CID 141346373
2-octoxyquinoline-4-carbonitrile
CID 63885669
2-amino-3-pentoxybenzonitrile
CID 104717212
2-decoxy-6-phenylbenzonitrile
CID 70475656
2-(1-ethoxyisoquinolin-4-yl)benzonitrile
CID 175518146
4-(2-decoxy-1,3-thiazol-5-yl)benzonitrile
CID 102342006

Frequently Asked Questions

What is the IUPAC name of 2-(5-dodecoxy-1,3-thiazol-2-yl)benzonitrile?
The IUPAC name of 2-(5-dodecoxy-1,3-thiazol-2-yl)benzonitrile (CID 101484783) is 2-(5-dodecoxy-1,3-thiazol-2-yl)benzonitrile.
What is the SMILES notation for 2-(5-dodecoxy-1,3-thiazol-2-yl)benzonitrile?
The canonical SMILES for 2-(5-dodecoxy-1,3-thiazol-2-yl)benzonitrile is CCCCCCCCCCCCOc1cnc(-c2ccccc2C#N)s1.
What is the InChIKey of 2-(5-dodecoxy-1,3-thiazol-2-yl)benzonitrile?
The InChIKey is OFGZBNCAIXQCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2OS/c1-2-3-4-5-6-7-8-9-10-13-16-25-21-18-24-22(26-21)20-15-12-11-14-19(20)17-23/h11-12,14-15,18H,2-10,13,16H2,1H3.
What are the key properties of 2-(5-dodecoxy-1,3-thiazol-2-yl)benzonitrile?
2-(5-dodecoxy-1,3-thiazol-2-yl)benzonitrile has a molecular weight of 370.56 g/mol, XLogP of 6.98, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-dodecoxy-1,3-thiazol-2-yl)benzonitrile is sourced from PubChem (CID 101484783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).