2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]acetamide

C17H14FN7O5 — CID 137051480

IUPAC2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]acetamide
SMILESCOc1c(O)ccc(/C=N\NC(=O)Cn2nnc(-c3ccc(F)cc3)n2)c1[N+](=O)[O-]
InChIInChI=1S/C17H14FN7O5/c1-30-16-13(26)7-4-11(15(16)25(28)29)8-19-20-14(27)9-24-22-17(21-23-24)10-2-5-12(18)6-3-10/h2-8,26H,9H2,1H3,(H,20,27)/b19-8-
InChIKeyFILRYLJGALHLFV-UWVJOHFNSA-N
MW415.34 g/mol
LogP1.25
Rot. Bonds7

About 2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]acetamide

2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]acetamide (PubChem CID 137051480) has the molecular formula C17H14FN7O5 and a molecular weight of 415.34 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]acetamide
PubChem CID137051480
Molecular FormulaC17H14FN7O5
Molecular Weight415.34 g/mol
Exact Mass415.10
IUPAC Name2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]acetamide
SMILESCOc1c(O)ccc(/C=N\NC(=O)Cn2nnc(-c3ccc(F)cc3)n2)c1[N+](=O)[O-]
InChIInChI=1S/C17H14FN7O5/c1-30-16-13(26)7-4-11(15(16)25(28)29)8-19-20-14(27)9-24-22-17(21-23-24)10-2-5-12(18)6-3-10/h2-8,26H,9H2,1H3,(H,20,27)/b19-8-
InChIKeyFILRYLJGALHLFV-UWVJOHFNSA-N
XLogP1.25
TPSA157.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.34
LogP ≤ 51.25
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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Related Compounds

N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide
CID 137127449
methyl N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]carbamate
CID 135642261
N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 135590228
N-[[4-(diethylamino)phenyl]methylideneamino]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide
CID 4064611
2-anilino-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]acetamide
CID 136713274
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 3688564
2-fluoro-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]benzamide
CID 136713263
N-[(2,4-dihydroxyphenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 3762135
N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide
CID 5190942
N-[(Z)-(3-bromophenyl)methylideneamino]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide
CID 6032432
N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 135644192
N-[(2-chloro-5-nitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 3449801

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]acetamide (CID 137051480) is 2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]acetamide is COc1c(O)ccc(/C=N\NC(=O)Cn2nnc(-c3ccc(F)cc3)n2)c1[N+](=O)[O-].
What is the InChIKey of 2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]acetamide?
The InChIKey is FILRYLJGALHLFV-UWVJOHFNSA-N. The full InChI is InChI=1S/C17H14FN7O5/c1-30-16-13(26)7-4-11(15(16)25(28)29)8-19-20-14(27)9-24-22-17(21-23-24)10-2-5-12(18)6-3-10/h2-8,26H,9H2,1H3,(H,20,27)/b19-8-.
What are the key properties of 2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]acetamide?
2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]acetamide has a molecular weight of 415.34 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 137051480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).