N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-(trifluoromethyl)benzamide

C13H8F3N3O3S — CID 44593526

IUPACN-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-(trifluoromethyl)benzamide
SMILESO=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H8F3N3O3S/c14-13(15,16)9-3-1-8(2-4-9)12(20)18-17-7-10-5-6-11(23-10)19(21)22/h1-7H,(H,18,20)/b17-7+
InChIKeyYZGLOXSJTBWDEF-REZTVBANSA-N
MW343.29 g/mol
LogP3.44
Rot. Bonds4

About N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-(trifluoromethyl)benzamide

N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-(trifluoromethyl)benzamide (PubChem CID 44593526) has the molecular formula C13H8F3N3O3S and a molecular weight of 343.29 g/mol. Its IUPAC name is N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-(trifluoromethyl)benzamide
PubChem CID44593526
Molecular FormulaC13H8F3N3O3S
Molecular Weight343.29 g/mol
Exact Mass343.02
IUPAC NameN-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-(trifluoromethyl)benzamide
SMILESO=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H8F3N3O3S/c14-13(15,16)9-3-1-8(2-4-9)12(20)18-17-7-10-5-6-11(23-10)19(21)22/h1-7H,(H,18,20)/b17-7+
InChIKeyYZGLOXSJTBWDEF-REZTVBANSA-N
XLogP3.44
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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'-(4-nitrobenzylidene)-2-thiophenecarbohydrazide
CID 6869209
N'-[(5-nitro-2-thienyl)methylene]benzohydrazide
CID 9580204
Benzamide, 4-(5-nitro-2-thenylidenamino)-
CID 623812
N'-(3-(2-Nitrophenyl)-2-propenylidene)-2-thiophenecarbohydrazide
CID 6865137
N'-[(E)-(3-methylthiophen-2-yl)methylidene]-4-nitrobenzohydrazide
CID 9557296
N'-(3-{2-nitrophenyl}-2-propenylidene)-3-methyl-2-thiophenecarbohydrazide
CID 6874452
N'-{4-nitrobenzylidene}-3-methyl-2-thiophenecarbohydrazide
CID 6874568
N'-(3-nitrobenzylidene)-2-thiophenecarbohydrazide
CID 6880007
N'-(2-nitrobenzylidene)-2-thiophenecarbohydrazide
CID 6880207
N'-[(5-bromo-2-thienyl)methylene]-3-nitrobenzohydrazide
CID 6872971
4-chloro-N'-[(5-nitro-2-thienyl)methylene]benzohydrazide
CID 9616365
4-methyl-N'-[(5-nitro-2-thienyl)methylene]benzohydrazide
CID 5393549

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-(trifluoromethyl)benzamide (CID 44593526) is N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-(trifluoromethyl)benzamide is O=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-(trifluoromethyl)benzamide?
The InChIKey is YZGLOXSJTBWDEF-REZTVBANSA-N. The full InChI is InChI=1S/C13H8F3N3O3S/c14-13(15,16)9-3-1-8(2-4-9)12(20)18-17-7-10-5-6-11(23-10)19(21)22/h1-7H,(H,18,20)/b17-7+.
What are the key properties of N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-(trifluoromethyl)benzamide?
N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-(trifluoromethyl)benzamide has a molecular weight of 343.29 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 44593526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).