2,4-bis[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol

C26H22N2OS2+2 — CID 138753339

IUPAC2,4-bis[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol
SMILESC[n+]1c(/C=C/c2ccc(O)c(/C=C/c3sc4ccccc4[n+]3C)c2)sc2ccccc21
InChIInChI=1S/C26H21N2OS2/c1-27-20-7-3-5-9-23(20)30-25(27)15-12-18-11-14-22(29)19(17-18)13-16-26-28(2)21-8-4-6-10-24(21)31-26/h3-17H,1-2H3/q+1/p+1
InChIKeyZYZHFHLUSJZEIK-UHFFFAOYSA-O
MW442.61 g/mol
LogP5.81
Rot. Bonds4

About 2,4-bis[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol

2,4-bis[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol (PubChem CID 138753339) has the molecular formula C26H22N2OS2+2 and a molecular weight of 442.61 g/mol. Its IUPAC name is 2,4-bis[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol.

Molecular Properties

Compound Name2,4-bis[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol
PubChem CID138753339
Molecular FormulaC26H22N2OS2+2
Molecular Weight442.61 g/mol
Exact Mass442.12
IUPAC Name2,4-bis[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol
SMILESC[n+]1c(/C=C/c2ccc(O)c(/C=C/c3sc4ccccc4[n+]3C)c2)sc2ccccc21
InChIInChI=1S/C26H21N2OS2/c1-27-20-7-3-5-9-23(20)30-25(27)15-12-18-11-14-22(29)19(17-18)13-16-26-28(2)21-8-4-6-10-24(21)31-26/h3-17H,1-2H3/q+1/p+1
InChIKeyZYZHFHLUSJZEIK-UHFFFAOYSA-O
XLogP5.81
TPSA27.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.61
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-Hydroxyphenyl)benzothiazole
CID 95745
2-(2'-Hydroxyphenyl)benzothiazole
CID 18874
2-(Bis(1,3-benzothiazol-2-ylthio)methyl)phenol
CID 241878
6-Fluoro-2-(4-hydroxyphenyl)benzothiazole
CID 404998
5-Fluoro-2-(4-hydroxyphenyl)benzothiazole
CID 405006
2-[4-(Dimethylamino)phenyl]benzothiazole-6-ol
CID 10956585
Alpha-(4-(6-methyl-2-benzothiazolyl)phenylimino)-O-cresol
CID 320585
2-[4-(Dimethylamino)phenyl]-6-hydroxy-3-methyl-1,3-benzothiazol-3-ium
CID 24832019
4-(1,3-Benzothiazol-2-yl)-2-[[methyl(propan-2-yl)amino]methyl]phenol
CID 135971347
4-(1,3-Benzothiazol-2-yl)-2-(piperidin-1-ylmethyl)phenol
CID 136049441
4-(6-Methyl-2-benzothiazolyl)phenol
CID 348697
2-(2-Benzothiazolyl)-6-methylphenol
CID 135609553

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol?
The IUPAC name of 2,4-bis[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol (CID 138753339) is 2,4-bis[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol.
What is the SMILES notation for 2,4-bis[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol?
The canonical SMILES for 2,4-bis[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol is C[n+]1c(/C=C/c2ccc(O)c(/C=C/c3sc4ccccc4[n+]3C)c2)sc2ccccc21.
What is the InChIKey of 2,4-bis[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol?
The InChIKey is ZYZHFHLUSJZEIK-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H21N2OS2/c1-27-20-7-3-5-9-23(20)30-25(27)15-12-18-11-14-22(29)19(17-18)13-16-26-28(2)21-8-4-6-10-24(21)31-26/h3-17H,1-2H3/q+1/p+1.
What are the key properties of 2,4-bis[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol?
2,4-bis[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol has a molecular weight of 442.61 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol is sourced from PubChem (CID 138753339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).