2-(6-butyl-4-quinolin-8-yl-1,3-benzothiazol-2-yl)phenol

C26H22N2OS — CID 138712219

IUPAC2-(6-butyl-4-quinolin-8-yl-1,3-benzothiazol-2-yl)phenol
SMILESCCCCc1cc(-c2cccc3cccnc23)c2nc(-c3ccccc3O)sc2c1
InChIInChI=1S/C26H22N2OS/c1-2-3-8-17-15-21(19-12-6-9-18-10-7-14-27-24(18)19)25-23(16-17)30-26(28-25)20-11-4-5-13-22(20)29/h4-7,9-16,29H,2-3,8H2,1H3
InChIKeyILLZHGMPHULRCS-UHFFFAOYSA-N
MW410.54 g/mol
LogP7.23
Rot. Bonds5

About 2-(6-butyl-4-quinolin-8-yl-1,3-benzothiazol-2-yl)phenol

2-(6-butyl-4-quinolin-8-yl-1,3-benzothiazol-2-yl)phenol (PubChem CID 138712219) has the molecular formula C26H22N2OS and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-(6-butyl-4-quinolin-8-yl-1,3-benzothiazol-2-yl)phenol.

Molecular Properties

Compound Name2-(6-butyl-4-quinolin-8-yl-1,3-benzothiazol-2-yl)phenol
PubChem CID138712219
Molecular FormulaC26H22N2OS
Molecular Weight410.54 g/mol
Exact Mass410.15
IUPAC Name2-(6-butyl-4-quinolin-8-yl-1,3-benzothiazol-2-yl)phenol
SMILESCCCCc1cc(-c2cccc3cccnc23)c2nc(-c3ccccc3O)sc2c1
InChIInChI=1S/C26H22N2OS/c1-2-3-8-17-15-21(19-12-6-9-18-10-7-14-27-24(18)19)25-23(16-17)30-26(28-25)20-11-4-5-13-22(20)29/h4-7,9-16,29H,2-3,8H2,1H3
InChIKeyILLZHGMPHULRCS-UHFFFAOYSA-N
XLogP7.23
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-butyl-4-quinolin-8-yl-1,3-benzothiazol-2-yl)phenol?
The IUPAC name of 2-(6-butyl-4-quinolin-8-yl-1,3-benzothiazol-2-yl)phenol (CID 138712219) is 2-(6-butyl-4-quinolin-8-yl-1,3-benzothiazol-2-yl)phenol.
What is the SMILES notation for 2-(6-butyl-4-quinolin-8-yl-1,3-benzothiazol-2-yl)phenol?
The canonical SMILES for 2-(6-butyl-4-quinolin-8-yl-1,3-benzothiazol-2-yl)phenol is CCCCc1cc(-c2cccc3cccnc23)c2nc(-c3ccccc3O)sc2c1.
What is the InChIKey of 2-(6-butyl-4-quinolin-8-yl-1,3-benzothiazol-2-yl)phenol?
The InChIKey is ILLZHGMPHULRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2OS/c1-2-3-8-17-15-21(19-12-6-9-18-10-7-14-27-24(18)19)25-23(16-17)30-26(28-25)20-11-4-5-13-22(20)29/h4-7,9-16,29H,2-3,8H2,1H3.
What are the key properties of 2-(6-butyl-4-quinolin-8-yl-1,3-benzothiazol-2-yl)phenol?
2-(6-butyl-4-quinolin-8-yl-1,3-benzothiazol-2-yl)phenol has a molecular weight of 410.54 g/mol, XLogP of 7.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-butyl-4-quinolin-8-yl-1,3-benzothiazol-2-yl)phenol is sourced from PubChem (CID 138712219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).