2,6-dibromo-4-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol

C16H10Br2N4O3S — CID 135875557

About 2,6-dibromo-4-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol

2,6-dibromo-4-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol (PubChem CID 135875557) has the molecular formula C16H10Br2N4O3S and a molecular weight of 498.16 g/mol. Its IUPAC name is 2,6-dibromo-4-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

• Compound Name: 2,6-dibromo-4-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
• PubChem CID: 135875557
• Molecular Formula: C16H10Br2N4O3S
• Molecular Weight: 498.16 g/mol
• Exact Mass: 495.88
• IUPAC Name: 2,6-dibromo-4-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
• SMILES: O=[N+]([O-])c1ccc(-c2csc(N/N=C/c3cc(Br)c(O)c(Br)c3)n2)cc1
• InChI: InChI=1S/C16H10Br2N4O3S/c17-12-5-9(6-13(18)15(12)23)7-19-21-16-20-14(8-26-16)10-1-3-11(4-2-10)22(24)25/h1-8,23H,(H,20,21)/b19-7+
• InChIKey: GOSJTPMWDACDSL-FBCYGCLPSA-N
• XLogP: 5.39
• TPSA: 100.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.16
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?

The IUPAC name of 2,6-dibromo-4-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol (CID 135875557) is 2,6-dibromo-4-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol.

What is the SMILES notation for 2,6-dibromo-4-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?

The canonical SMILES for 2,6-dibromo-4-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol is O=[N+]([O-])c1ccc(-c2csc(N/N=C/c3cc(Br)c(O)c(Br)c3)n2)cc1.

What is the InChIKey of 2,6-dibromo-4-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?

The InChIKey is GOSJTPMWDACDSL-FBCYGCLPSA-N. The full InChI is InChI=1S/C16H10Br2N4O3S/c17-12-5-9(6-13(18)15(12)23)7-19-21-16-20-14(8-26-16)10-1-3-11(4-2-10)22(24)25/h1-8,23H,(H,20,21)/b19-7+.

What are the key properties of 2,6-dibromo-4-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?

2,6-dibromo-4-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol has a molecular weight of 498.16 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dibromo-4-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 135875557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).