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

C25H31N3O2S — CID 136661660

IUPAC2,6-ditert-butyl-4-[(E)-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
SMILESCOc1ccc(-c2csc(N/N=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)n2)cc1
InChIInChI=1S/C25H31N3O2S/c1-24(2,3)19-12-16(13-20(22(19)29)25(4,5)6)14-26-28-23-27-21(15-31-23)17-8-10-18(30-7)11-9-17/h8-15,29H,1-7H3,(H,27,28)/b26-14+
InChIKeyPAOOEUWAXAUXGH-VULFUBBASA-N
MW437.61 g/mol
LogP6.57
Rot. Bonds5

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

2,6-ditert-butyl-4-[(E)-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol (PubChem CID 136661660) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(E)-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(E)-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
PubChem CID136661660
Molecular FormulaC25H31N3O2S
Molecular Weight437.61 g/mol
Exact Mass437.21
IUPAC Name2,6-ditert-butyl-4-[(E)-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
SMILESCOc1ccc(-c2csc(N/N=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)n2)cc1
InChIInChI=1S/C25H31N3O2S/c1-24(2,3)19-12-16(13-20(22(19)29)25(4,5)6)14-26-28-23-27-21(15-31-23)17-8-10-18(30-7)11-9-17/h8-15,29H,1-7H3,(H,27,28)/b26-14+
InChIKeyPAOOEUWAXAUXGH-VULFUBBASA-N
XLogP6.57
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.61
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(E)-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(E)-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol (CID 136661660) is 2,6-ditert-butyl-4-[(E)-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(E)-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(E)-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol is COc1ccc(-c2csc(N/N=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)n2)cc1.
What is the InChIKey of 2,6-ditert-butyl-4-[(E)-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?
The InChIKey is PAOOEUWAXAUXGH-VULFUBBASA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-24(2,3)19-12-16(13-20(22(19)29)25(4,5)6)14-26-28-23-27-21(15-31-23)17-8-10-18(30-7)11-9-17/h8-15,29H,1-7H3,(H,27,28)/b26-14+.
What are the key properties of 2,6-ditert-butyl-4-[(E)-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?
2,6-ditert-butyl-4-[(E)-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol has a molecular weight of 437.61 g/mol, XLogP of 6.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(E)-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 136661660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).