2,6-ditert-butyl-4-[(Z)-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol

C23H29N3OS — CID 136758778

About 2,6-ditert-butyl-4-[(Z)-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol

2,6-ditert-butyl-4-[(Z)-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol (PubChem CID 136758778) has the molecular formula C23H29N3OS and a molecular weight of 395.57 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(Z)-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol.

Molecular Properties

• Compound Name: 2,6-ditert-butyl-4-[(Z)-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
• PubChem CID: 136758778
• Molecular Formula: C23H29N3OS
• Molecular Weight: 395.57 g/mol
• Exact Mass: 395.20
• IUPAC Name: 2,6-ditert-butyl-4-[(Z)-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol
• SMILES: Cn1/c(=N/N=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)sc2ccccc21
• InChI: InChI=1S/C23H29N3OS/c1-22(2,3)16-12-15(13-17(20(16)27)23(4,5)6)14-24-25-21-26(7)18-10-8-9-11-19(18)28-21/h8-14,27H,1-7H3/b24-14-,25-21-
• InChIKey: SCTIVTUCVJMYLR-MGEGFMFESA-N
• XLogP: 5.48
• TPSA: 49.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.57
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(Z)-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol?

The IUPAC name of 2,6-ditert-butyl-4-[(Z)-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol (CID 136758778) is 2,6-ditert-butyl-4-[(Z)-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol.

What is the SMILES notation for 2,6-ditert-butyl-4-[(Z)-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol?

The canonical SMILES for 2,6-ditert-butyl-4-[(Z)-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol is Cn1/c(=N/N=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)sc2ccccc21.

What is the InChIKey of 2,6-ditert-butyl-4-[(Z)-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol?

The InChIKey is SCTIVTUCVJMYLR-MGEGFMFESA-N. The full InChI is InChI=1S/C23H29N3OS/c1-22(2,3)16-12-15(13-17(20(16)27)23(4,5)6)14-24-25-21-26(7)18-10-8-9-11-19(18)28-21/h8-14,27H,1-7H3/b24-14-,25-21-.

What are the key properties of 2,6-ditert-butyl-4-[(Z)-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol?

2,6-ditert-butyl-4-[(Z)-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol has a molecular weight of 395.57 g/mol, XLogP of 5.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-ditert-butyl-4-[(Z)-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]phenol is sourced from PubChem (CID 136758778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).