2-[6-(9,9-dimethylfluoren-2-yl)-1,3-benzothiazol-2-yl]-4-methylphenol

C29H23NOS — CID 136669033

IUPAC2-[6-(9,9-dimethylfluoren-2-yl)-1,3-benzothiazol-2-yl]-4-methylphenol
SMILESCc1ccc(O)c(-c2nc3ccc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc3s2)c1
InChIInChI=1S/C29H23NOS/c1-17-8-13-26(31)22(14-17)28-30-25-12-10-19(16-27(25)32-28)18-9-11-21-20-6-4-5-7-23(20)29(2,3)24(21)15-18/h4-16,31H,1-3H3
InChIKeyHGEIKURNGQYHAW-UHFFFAOYSA-N
MW433.58 g/mol
LogP7.95
Rot. Bonds2

About 2-[6-(9,9-dimethylfluoren-2-yl)-1,3-benzothiazol-2-yl]-4-methylphenol

2-[6-(9,9-dimethylfluoren-2-yl)-1,3-benzothiazol-2-yl]-4-methylphenol (PubChem CID 136669033) has the molecular formula C29H23NOS and a molecular weight of 433.58 g/mol. Its IUPAC name is 2-[6-(9,9-dimethylfluoren-2-yl)-1,3-benzothiazol-2-yl]-4-methylphenol.

Molecular Properties

Compound Name2-[6-(9,9-dimethylfluoren-2-yl)-1,3-benzothiazol-2-yl]-4-methylphenol
PubChem CID136669033
Molecular FormulaC29H23NOS
Molecular Weight433.58 g/mol
Exact Mass433.15
IUPAC Name2-[6-(9,9-dimethylfluoren-2-yl)-1,3-benzothiazol-2-yl]-4-methylphenol
SMILESCc1ccc(O)c(-c2nc3ccc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc3s2)c1
InChIInChI=1S/C29H23NOS/c1-17-8-13-26(31)22(14-17)28-30-25-12-10-19(16-27(25)32-28)18-9-11-21-20-6-4-5-7-23(20)29(2,3)24(21)15-18/h4-16,31H,1-3H3
InChIKeyHGEIKURNGQYHAW-UHFFFAOYSA-N
XLogP7.95
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.58
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(6,7-dihydro-5H-indeno(5,6-d)thiazol-2-yl)benzene-1,3-diol
CID 136226493
Alpha-(4-(6-methyl-2-benzothiazolyl)phenylimino)-O-cresol
CID 320585
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
4-[4-Benzothiazol-2-yl-2-(4-hydroxyphenyl)butan-2-yl]phenol
CID 234772
6-Ethyl-2-(4-hydroxyphenyl)benzothiazole
CID 405004
2-(2-Benzothiazolyl)-5-methylphenol
CID 143323
2,2'-{(4-hydroxy-1,3-phenylene)di[(E)ethene-2,1-diyl]}bis(3-methyl-1,3-benzothiazol-3-ium)
CID 138753339
Benzothiazolyl-beta-naphthol
CID 242058
Phenol, 4-[(2-benzothiazolylthio)methyl]-2,6-bis(1,1-dimethylethyl)-
CID 3914135

Frequently Asked Questions

What is the IUPAC name of 2-[6-(9,9-dimethylfluoren-2-yl)-1,3-benzothiazol-2-yl]-4-methylphenol?
The IUPAC name of 2-[6-(9,9-dimethylfluoren-2-yl)-1,3-benzothiazol-2-yl]-4-methylphenol (CID 136669033) is 2-[6-(9,9-dimethylfluoren-2-yl)-1,3-benzothiazol-2-yl]-4-methylphenol.
What is the SMILES notation for 2-[6-(9,9-dimethylfluoren-2-yl)-1,3-benzothiazol-2-yl]-4-methylphenol?
The canonical SMILES for 2-[6-(9,9-dimethylfluoren-2-yl)-1,3-benzothiazol-2-yl]-4-methylphenol is Cc1ccc(O)c(-c2nc3ccc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc3s2)c1.
What is the InChIKey of 2-[6-(9,9-dimethylfluoren-2-yl)-1,3-benzothiazol-2-yl]-4-methylphenol?
The InChIKey is HGEIKURNGQYHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NOS/c1-17-8-13-26(31)22(14-17)28-30-25-12-10-19(16-27(25)32-28)18-9-11-21-20-6-4-5-7-23(20)29(2,3)24(21)15-18/h4-16,31H,1-3H3.
What are the key properties of 2-[6-(9,9-dimethylfluoren-2-yl)-1,3-benzothiazol-2-yl]-4-methylphenol?
2-[6-(9,9-dimethylfluoren-2-yl)-1,3-benzothiazol-2-yl]-4-methylphenol has a molecular weight of 433.58 g/mol, XLogP of 7.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(9,9-dimethylfluoren-2-yl)-1,3-benzothiazol-2-yl]-4-methylphenol is sourced from PubChem (CID 136669033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).