2,6-ditert-butyl-4-[2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol bromide

C25H31BrN3O2S- — CID 21179316

About 2,6-ditert-butyl-4-[2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol bromide

2,6-ditert-butyl-4-[2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol bromide (PubChem CID 21179316) has the molecular formula C25H31BrN3O2S- and a molecular weight of 517.51 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol bromide.

Molecular Properties

• Compound Name: 2,6-ditert-butyl-4-[2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol bromide
• PubChem CID: 21179316
• Molecular Formula: C25H31BrN3O2S-
• Molecular Weight: 517.51 g/mol
• Exact Mass: 516.13
• IUPAC Name: 2,6-ditert-butyl-4-[2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol bromide
• SMILES: COc1ccc(/C=N/Nc2nc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cs2)cc1.[Br-]
• InChI: InChI=1S/C25H31N3O2S.BrH/c1-24(2,3)19-12-17(13-20(22(19)29)25(4,5)6)21-15-31-23(27-21)28-26-14-16-8-10-18(30-7)11-9-16;/h8-15,29H,1-7H3,(H,27,28);1H/p-1/b26-14+
• InChIKey: AUHRWHONWKBWBQ-BCUBJXSGSA-M
• XLogP: 3.57
• TPSA: 66.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.51
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol bromide?

The IUPAC name of 2,6-ditert-butyl-4-[2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol bromide (CID 21179316) is 2,6-ditert-butyl-4-[2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol bromide.

What is the SMILES notation for 2,6-ditert-butyl-4-[2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol bromide?

The canonical SMILES for 2,6-ditert-butyl-4-[2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol bromide is COc1ccc(/C=N/Nc2nc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cs2)cc1.[Br-].

What is the InChIKey of 2,6-ditert-butyl-4-[2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol bromide?

The InChIKey is AUHRWHONWKBWBQ-BCUBJXSGSA-M. The full InChI is InChI=1S/C25H31N3O2S.BrH/c1-24(2,3)19-12-17(13-20(22(19)29)25(4,5)6)21-15-31-23(27-21)28-26-14-16-8-10-18(30-7)11-9-16;/h8-15,29H,1-7H3,(H,27,28);1H/p-1/b26-14+;.

What are the key properties of 2,6-ditert-butyl-4-[2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol bromide?

2,6-ditert-butyl-4-[2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol bromide has a molecular weight of 517.51 g/mol, XLogP of 3.57, 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-[2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]phenol bromide is sourced from PubChem (CID 21179316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).