2,4-dibromo-6-[(Z)-[2-methylimino-4-(4-nitrophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol

C17H12Br2N4O3S — CID 136799832

About 2,4-dibromo-6-[(Z)-[2-methylimino-4-(4-nitrophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol

2,4-dibromo-6-[(Z)-[2-methylimino-4-(4-nitrophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol (PubChem CID 136799832) has the molecular formula C17H12Br2N4O3S and a molecular weight of 512.18 g/mol. Its IUPAC name is 2,4-dibromo-6-[(Z)-[2-methylimino-4-(4-nitrophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol.

Molecular Properties

• Compound Name: 2,4-dibromo-6-[(Z)-[2-methylimino-4-(4-nitrophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol
• PubChem CID: 136799832
• Molecular Formula: C17H12Br2N4O3S
• Molecular Weight: 512.18 g/mol
• Exact Mass: 509.90
• IUPAC Name: 2,4-dibromo-6-[(Z)-[2-methylimino-4-(4-nitrophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol
• SMILES: C/N=c1\scc(-c2ccc([N+](=O)[O-])cc2)n1/N=C\c1cc(Br)cc(Br)c1O
• InChI: InChI=1S/C17H12Br2N4O3S/c1-20-17-22(21-8-11-6-12(18)7-14(19)16(11)24)15(9-27-17)10-2-4-13(5-3-10)23(25)26/h2-9,24H,1H3/b20-17-,21-8-
• InChIKey: XVLYNKASPHQQDG-WFUIONGSSA-N
• XLogP: 4.77
• TPSA: 93.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.18
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', '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 2,4-dibromo-6-[(Z)-[2-methylimino-4-(4-nitrophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol?

The IUPAC name of 2,4-dibromo-6-[(Z)-[2-methylimino-4-(4-nitrophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol (CID 136799832) is 2,4-dibromo-6-[(Z)-[2-methylimino-4-(4-nitrophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol.

What is the SMILES notation for 2,4-dibromo-6-[(Z)-[2-methylimino-4-(4-nitrophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol?

The canonical SMILES for 2,4-dibromo-6-[(Z)-[2-methylimino-4-(4-nitrophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol is C/N=c1\scc(-c2ccc([N+](=O)[O-])cc2)n1/N=C\c1cc(Br)cc(Br)c1O.

What is the InChIKey of 2,4-dibromo-6-[(Z)-[2-methylimino-4-(4-nitrophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol?

The InChIKey is XVLYNKASPHQQDG-WFUIONGSSA-N. The full InChI is InChI=1S/C17H12Br2N4O3S/c1-20-17-22(21-8-11-6-12(18)7-14(19)16(11)24)15(9-27-17)10-2-4-13(5-3-10)23(25)26/h2-9,24H,1H3/b20-17-,21-8-.

What are the key properties of 2,4-dibromo-6-[(Z)-[2-methylimino-4-(4-nitrophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol?

2,4-dibromo-6-[(Z)-[2-methylimino-4-(4-nitrophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol has a molecular weight of 512.18 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dibromo-6-[(Z)-[2-methylimino-4-(4-nitrophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol is sourced from PubChem (CID 136799832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).