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

C17H13BrN4O4S — CID 135651476

IUPAC2-bromo-6-methoxy-4-[(E)-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
SMILESCOc1cc(/C=N/Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc(Br)c1O
InChIInChI=1S/C17H13BrN4O4S/c1-26-15-6-10(5-13(18)16(15)23)8-19-21-17-20-14(9-27-17)11-3-2-4-12(7-11)22(24)25/h2-9,23H,1H3,(H,20,21)/b19-8+
InChIKeyVAONCAWUTBWLAN-UFWORHAWSA-N
MW449.29 g/mol
LogP4.64
Rot. Bonds6

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

2-bromo-6-methoxy-4-[(E)-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol (PubChem CID 135651476) has the molecular formula C17H13BrN4O4S and a molecular weight of 449.29 g/mol. Its IUPAC name is 2-bromo-6-methoxy-4-[(E)-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-methoxy-4-[(E)-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
PubChem CID135651476
Molecular FormulaC17H13BrN4O4S
Molecular Weight449.29 g/mol
Exact Mass447.98
IUPAC Name2-bromo-6-methoxy-4-[(E)-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
SMILESCOc1cc(/C=N/Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc(Br)c1O
InChIInChI=1S/C17H13BrN4O4S/c1-26-15-6-10(5-13(18)16(15)23)8-19-21-17-20-14(9-27-17)11-3-2-4-12(7-11)22(24)25/h2-9,23H,1H3,(H,20,21)/b19-8+
InChIKeyVAONCAWUTBWLAN-UFWORHAWSA-N
XLogP4.64
TPSA109.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.29
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-methoxy-4-[(E)-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?
The IUPAC name of 2-bromo-6-methoxy-4-[(E)-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol (CID 135651476) is 2-bromo-6-methoxy-4-[(E)-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol.
What is the SMILES notation for 2-bromo-6-methoxy-4-[(E)-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?
The canonical SMILES for 2-bromo-6-methoxy-4-[(E)-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol is COc1cc(/C=N/Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc(Br)c1O.
What is the InChIKey of 2-bromo-6-methoxy-4-[(E)-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?
The InChIKey is VAONCAWUTBWLAN-UFWORHAWSA-N. The full InChI is InChI=1S/C17H13BrN4O4S/c1-26-15-6-10(5-13(18)16(15)23)8-19-21-17-20-14(9-27-17)11-3-2-4-12(7-11)22(24)25/h2-9,23H,1H3,(H,20,21)/b19-8+.
What are the key properties of 2-bromo-6-methoxy-4-[(E)-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?
2-bromo-6-methoxy-4-[(E)-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol has a molecular weight of 449.29 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-methoxy-4-[(E)-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 135651476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).