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

C17H13N5O6S — CID 135893831

IUPAC2-methoxy-6-nitro-4-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
SMILESCOc1cc(/C=N/Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H13N5O6S/c1-28-15-7-10(6-14(16(15)23)22(26)27)8-18-20-17-19-13(9-29-17)11-2-4-12(5-3-11)21(24)25/h2-9,23H,1H3,(H,19,20)/b18-8+
InChIKeyGUBLCNOQNYJEJS-QGMBQPNBSA-N
MW415.39 g/mol
LogP3.79
Rot. Bonds7

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

2-methoxy-6-nitro-4-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol (PubChem CID 135893831) has the molecular formula C17H13N5O6S and a molecular weight of 415.39 g/mol. Its IUPAC name is 2-methoxy-6-nitro-4-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name2-methoxy-6-nitro-4-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
PubChem CID135893831
Molecular FormulaC17H13N5O6S
Molecular Weight415.39 g/mol
Exact Mass415.06
IUPAC Name2-methoxy-6-nitro-4-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
SMILESCOc1cc(/C=N/Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H13N5O6S/c1-28-15-7-10(6-14(16(15)23)22(26)27)8-18-20-17-19-13(9-29-17)11-2-4-12(5-3-11)21(24)25/h2-9,23H,1H3,(H,19,20)/b18-8+
InChIKeyGUBLCNOQNYJEJS-QGMBQPNBSA-N
XLogP3.79
TPSA153.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-methoxy-6-nitro-4-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?
The IUPAC name of 2-methoxy-6-nitro-4-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol (CID 135893831) is 2-methoxy-6-nitro-4-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol.
What is the SMILES notation for 2-methoxy-6-nitro-4-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?
The canonical SMILES for 2-methoxy-6-nitro-4-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol is COc1cc(/C=N/Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-methoxy-6-nitro-4-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?
The InChIKey is GUBLCNOQNYJEJS-QGMBQPNBSA-N. The full InChI is InChI=1S/C17H13N5O6S/c1-28-15-7-10(6-14(16(15)23)22(26)27)8-18-20-17-19-13(9-29-17)11-2-4-12(5-3-11)21(24)25/h2-9,23H,1H3,(H,19,20)/b18-8+.
What are the key properties of 2-methoxy-6-nitro-4-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol?
2-methoxy-6-nitro-4-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol has a molecular weight of 415.39 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-nitro-4-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 135893831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).