2,6-bis(1,3-benzothiazol-2-yl)-4-methylphenol

C21H14N2OS2 — CID 137265432

IUPAC2,6-bis(1,3-benzothiazol-2-yl)-4-methylphenol
SMILESCc1cc(-c2nc3ccccc3s2)c(O)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C21H14N2OS2/c1-12-10-13(20-22-15-6-2-4-8-17(15)25-20)19(24)14(11-12)21-23-16-7-3-5-9-18(16)26-21/h2-11,24H,1H3
InChIKeyMHAWCAYQTMULRG-UHFFFAOYSA-N
MW374.49 g/mol
LogP6.25
Rot. Bonds2

About 2,6-bis(1,3-benzothiazol-2-yl)-4-methylphenol

2,6-bis(1,3-benzothiazol-2-yl)-4-methylphenol (PubChem CID 137265432) has the molecular formula C21H14N2OS2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 2,6-bis(1,3-benzothiazol-2-yl)-4-methylphenol.

Molecular Properties

Compound Name2,6-bis(1,3-benzothiazol-2-yl)-4-methylphenol
PubChem CID137265432
Molecular FormulaC21H14N2OS2
Molecular Weight374.49 g/mol
Exact Mass374.05
IUPAC Name2,6-bis(1,3-benzothiazol-2-yl)-4-methylphenol
SMILESCc1cc(-c2nc3ccccc3s2)c(O)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C21H14N2OS2/c1-12-10-13(20-22-15-6-2-4-8-17(15)25-20)19(24)14(11-12)21-23-16-7-3-5-9-18(16)26-21/h2-11,24H,1H3
InChIKeyMHAWCAYQTMULRG-UHFFFAOYSA-N
XLogP6.25
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.49
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,5-dimethylphenyl)-1,3-benzothiazole
CID 14365937
tris(2-(1,3-benzothiazol-2-yl)-4,6-dimethylphenol);bis(2-(1,3-benzothiazol-2-yl)-4,6-diphenylphenol);2-(1,3-benzothiazol-2-yl)-4-phenylphenol;tris(2-(1,3-benzothiazol-2-yl)-5-phenylphenol);zinc;trichloride
CID 162273959
2-(1,3-benzothiazol-2-yl)-5-methylbenzenethiol
CID 175383915
2-amino-6-(1,3-benzothiazol-2-yl)phenol
CID 135623123
2-(2-methylquinolin-3-yl)-1,3-benzothiazole
CID 163587218
4-[3-(1,3-benzothiazol-2-yl)-2-hydroxyphenyl]benzene-1,2-diol
CID 176656530
1H-azirine;2-(1,3-benzothiazol-2-yl)phenol
CID 174888047
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]-2,2-dimethylpropanamide
CID 135477376
4-(1,3-benzothiazol-2-yl)-3-chlorobenzene-1,2-diol
CID 972656
3-(1,3-benzothiazol-2-yl)-2-hydroxynaphthalene-1-carbaldehyde
CID 135711152
3-(1,3-benzothiazol-2-yl)-5-methyl-1H-indol-2-ol
CID 143131565
3-acetyl-8-(1,3-benzothiazol-2-yl)-6-methylchromen-2-one
CID 175971608

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(1,3-benzothiazol-2-yl)-4-methylphenol?
The IUPAC name of 2,6-bis(1,3-benzothiazol-2-yl)-4-methylphenol (CID 137265432) is 2,6-bis(1,3-benzothiazol-2-yl)-4-methylphenol.
What is the SMILES notation for 2,6-bis(1,3-benzothiazol-2-yl)-4-methylphenol?
The canonical SMILES for 2,6-bis(1,3-benzothiazol-2-yl)-4-methylphenol is Cc1cc(-c2nc3ccccc3s2)c(O)c(-c2nc3ccccc3s2)c1.
What is the InChIKey of 2,6-bis(1,3-benzothiazol-2-yl)-4-methylphenol?
The InChIKey is MHAWCAYQTMULRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2OS2/c1-12-10-13(20-22-15-6-2-4-8-17(15)25-20)19(24)14(11-12)21-23-16-7-3-5-9-18(16)26-21/h2-11,24H,1H3.
What are the key properties of 2,6-bis(1,3-benzothiazol-2-yl)-4-methylphenol?
2,6-bis(1,3-benzothiazol-2-yl)-4-methylphenol has a molecular weight of 374.49 g/mol, XLogP of 6.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(1,3-benzothiazol-2-yl)-4-methylphenol is sourced from PubChem (CID 137265432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).