2,6-ditert-butyl-4-[(E)-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol

C24H28ClN3OS — CID 136661659

IUPAC2,6-ditert-butyl-4-[(E)-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
SMILESCC(C)(C)c1cc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H28ClN3OS/c1-23(2,3)18-11-15(12-19(21(18)29)24(4,5)6)13-26-28-22-27-20(14-30-22)16-7-9-17(25)10-8-16/h7-14,29H,1-6H3,(H,27,28)/b26-13+
InChIKeyUNJOWAWAQZCRHW-LGJNPRDNSA-N
MW442.03 g/mol
LogP7.21
Rot. Bonds4

About 2,6-ditert-butyl-4-[(E)-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol

2,6-ditert-butyl-4-[(E)-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol (PubChem CID 136661659) has the molecular formula C24H28ClN3OS and a molecular weight of 442.03 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(E)-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(E)-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
PubChem CID136661659
Molecular FormulaC24H28ClN3OS
Molecular Weight442.03 g/mol
Exact Mass441.16
IUPAC Name2,6-ditert-butyl-4-[(E)-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
SMILESCC(C)(C)c1cc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H28ClN3OS/c1-23(2,3)18-11-15(12-19(21(18)29)24(4,5)6)13-26-28-22-27-20(14-30-22)16-7-9-17(25)10-8-16/h7-14,29H,1-6H3,(H,27,28)/b26-13+
InChIKeyUNJOWAWAQZCRHW-LGJNPRDNSA-N
XLogP7.21
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.03
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-3-yl]phenol
CID 46936083
4-bromo-2-[(E)-{2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene}methyl]phenol
CID 135501480
(1E)-1-(4-hydroxyphenyl)ethanone [4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazone
CID 136187015
4-[(E)-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 136961372
2-Hydroxybenzaldehyde (4-phenyl-1,3-thiazol-2-yl)hydrazone
CID 135521784
(E)-2,6-Di-tert-butyl-4-((2-(4-(4-Methoxyphenyl)thiazol-2-yl)hydrazono)-methyl)phenol (17)
CID 136661660
4-Methoxybenzaldehyde [4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazone
CID 6891946
3,5-Dichloro-2-hydroxybenzaldehyde (4-phenyl-1,3-thiazol-2-yl)hydrazone
CID 135479622
4-[(E)-{2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene}methyl]phenol
CID 135628745
2,4-dichloro-6-[(E)-{2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene}methyl]phenol
CID 135629120
2,4-dibromo-6-[(E)-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 135710727
4-chloro-2-[(E)-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 136180642

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(E)-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(E)-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol (CID 136661659) is 2,6-ditert-butyl-4-[(E)-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(E)-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(E)-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol is CC(C)(C)c1cc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[(E)-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?
The InChIKey is UNJOWAWAQZCRHW-LGJNPRDNSA-N. The full InChI is InChI=1S/C24H28ClN3OS/c1-23(2,3)18-11-15(12-19(21(18)29)24(4,5)6)13-26-28-22-27-20(14-30-22)16-7-9-17(25)10-8-16/h7-14,29H,1-6H3,(H,27,28)/b26-13+.
What are the key properties of 2,6-ditert-butyl-4-[(E)-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?
2,6-ditert-butyl-4-[(E)-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol has a molecular weight of 442.03 g/mol, XLogP of 7.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(E)-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 136661659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).