4-(1,3-benzothiazol-2-yliminomethyl)-2,6-ditert-butylphenol

C22H26N2OS — CID 5047427

IUPAC4-(1,3-benzothiazol-2-yliminomethyl)-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(C=Nc2nc3ccccc3s2)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H26N2OS/c1-21(2,3)15-11-14(12-16(19(15)25)22(4,5)6)13-23-20-24-17-9-7-8-10-18(17)26-20/h7-13,25H,1-6H3
InChIKeyDUZAQPZASPDTEI-UHFFFAOYSA-N
MW366.53 g/mol
LogP6.35
Rot. Bonds2

About 4-(1,3-benzothiazol-2-yliminomethyl)-2,6-ditert-butylphenol

4-(1,3-benzothiazol-2-yliminomethyl)-2,6-ditert-butylphenol (PubChem CID 5047427) has the molecular formula C22H26N2OS and a molecular weight of 366.53 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yliminomethyl)-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yliminomethyl)-2,6-ditert-butylphenol
PubChem CID5047427
Molecular FormulaC22H26N2OS
Molecular Weight366.53 g/mol
Exact Mass366.18
IUPAC Name4-(1,3-benzothiazol-2-yliminomethyl)-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(C=Nc2nc3ccccc3s2)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H26N2OS/c1-21(2,3)15-11-14(12-16(19(15)25)22(4,5)6)13-23-20-24-17-9-7-8-10-18(17)26-20/h7-13,25H,1-6H3
InChIKeyDUZAQPZASPDTEI-UHFFFAOYSA-N
XLogP6.35
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.53
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-{(E)-[2-(1,3-benzothiazol-2-yl)hydrazinylidene]methyl}phenol
CID 135460716
2-Hydroxybenzaldehyde-(2-benzothiazolylhydrazone)
CID 234605
(e)-2-((2-(Benzo[d]thiazol-2-yl)hydrazono)methyl)benzene-1,4-diol
CID 136601880
4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzene-1,3-diol
CID 135504341
Alpha-(4-(6-methyl-2-benzothiazolyl)phenylimino)-O-cresol
CID 320585
4-[(E)-1,3-benzothiazol-2-yliminomethyl]phenol
CID 135458943
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
2-{[(4,6-Dimethyl-1,3-benzothiazol-2-yl)amino]methyl}phenol
CID 17271274
4-((2-(Benzo[d]thiazol-2-yl)hydrazono)methyl)benzene-1,3-diol
CID 239713
(E)-4-((2-(benzo[d]thiazol-2-yl)hydrazono)methyl)phenol
CID 135504340
1-(2-Hydroxyphenyl)ethanone 1,3-benzothiazol-2-ylhydrazone
CID 135775137

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yliminomethyl)-2,6-ditert-butylphenol?
The IUPAC name of 4-(1,3-benzothiazol-2-yliminomethyl)-2,6-ditert-butylphenol (CID 5047427) is 4-(1,3-benzothiazol-2-yliminomethyl)-2,6-ditert-butylphenol.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yliminomethyl)-2,6-ditert-butylphenol?
The canonical SMILES for 4-(1,3-benzothiazol-2-yliminomethyl)-2,6-ditert-butylphenol is CC(C)(C)c1cc(C=Nc2nc3ccccc3s2)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-(1,3-benzothiazol-2-yliminomethyl)-2,6-ditert-butylphenol?
The InChIKey is DUZAQPZASPDTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2OS/c1-21(2,3)15-11-14(12-16(19(15)25)22(4,5)6)13-23-20-24-17-9-7-8-10-18(17)26-20/h7-13,25H,1-6H3.
What are the key properties of 4-(1,3-benzothiazol-2-yliminomethyl)-2,6-ditert-butylphenol?
4-(1,3-benzothiazol-2-yliminomethyl)-2,6-ditert-butylphenol has a molecular weight of 366.53 g/mol, XLogP of 6.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yliminomethyl)-2,6-ditert-butylphenol is sourced from PubChem (CID 5047427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).