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

C18H19NOS — CID 136650090

IUPAC2-(1,3-benzothiazol-2-yl)-6-tert-butyl-4-methylphenol
SMILESCc1cc(-c2nc3ccccc3s2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C18H19NOS/c1-11-9-12(16(20)13(10-11)18(2,3)4)17-19-14-7-5-6-8-15(14)21-17/h5-10,20H,1-4H3
InChIKeyCCWJWVUDIQSHCD-UHFFFAOYSA-N
MW297.42 g/mol
LogP5.27
Rot. Bonds1

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

2-(1,3-benzothiazol-2-yl)-6-tert-butyl-4-methylphenol (PubChem CID 136650090) has the molecular formula C18H19NOS and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-6-tert-butyl-4-methylphenol.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-6-tert-butyl-4-methylphenol
PubChem CID136650090
Molecular FormulaC18H19NOS
Molecular Weight297.42 g/mol
Exact Mass297.12
IUPAC Name2-(1,3-benzothiazol-2-yl)-6-tert-butyl-4-methylphenol
SMILESCc1cc(-c2nc3ccccc3s2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C18H19NOS/c1-11-9-12(16(20)13(10-11)18(2,3)4)17-19-14-7-5-6-8-15(14)21-17/h5-10,20H,1-4H3
InChIKeyCCWJWVUDIQSHCD-UHFFFAOYSA-N
XLogP5.27
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.42
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-Hydroxyphenyl)benzothiazole
CID 95745
2-(2'-Hydroxyphenyl)benzothiazole
CID 18874
AC265347
CID 52943938
4-(2-Benzothiazolyl)-1,3-benzenediol
CID 95746
5-Amino-2-(1,3-benzothiazol-2-YL)phenol
CID 721102
2-(2-Methoxyphenyl)benzothiazole
CID 95764
4-Amino-2-(1,3-benzothiazol-2-yl)phenol
CID 738658
2-(4-Amino-3-methylphenyl)-6-hydroxybenzothiazole
CID 396812
3-(1,3-Benzothiazol-2-yl)phenol
CID 242605
4-[5-(Trifluoromethyl)-1,3-benzothiazol-2-yl]phenol
CID 404999
2-Phenylbenzo[d]thiazol-6-ol
CID 10466286
2-(Bis(1,3-benzothiazol-2-ylthio)methyl)phenol
CID 241878

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-6-tert-butyl-4-methylphenol?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-6-tert-butyl-4-methylphenol (CID 136650090) is 2-(1,3-benzothiazol-2-yl)-6-tert-butyl-4-methylphenol.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-6-tert-butyl-4-methylphenol?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-6-tert-butyl-4-methylphenol is Cc1cc(-c2nc3ccccc3s2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-6-tert-butyl-4-methylphenol?
The InChIKey is CCWJWVUDIQSHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NOS/c1-11-9-12(16(20)13(10-11)18(2,3)4)17-19-14-7-5-6-8-15(14)21-17/h5-10,20H,1-4H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-6-tert-butyl-4-methylphenol?
2-(1,3-benzothiazol-2-yl)-6-tert-butyl-4-methylphenol has a molecular weight of 297.42 g/mol, XLogP of 5.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-6-tert-butyl-4-methylphenol is sourced from PubChem (CID 136650090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).