3-fluoro-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide

C18H14FN5O3S — CID 5435288

IUPAC3-fluoro-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
SMILESCn1ccnc1Sc1ccc(/C=N\NC(=O)c2cccc(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H14FN5O3S/c1-23-8-7-20-18(23)28-16-6-5-12(9-15(16)24(26)27)11-21-22-17(25)13-3-2-4-14(19)10-13/h2-11H,1H3,(H,22,25)/b21-11-
InChIKeyXQEDXPRIFQVGQG-NHDPSOOVSA-N
MW399.41 g/mol
LogP3.38
Rot. Bonds6

About 3-fluoro-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide

3-fluoro-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide (PubChem CID 5435288) has the molecular formula C18H14FN5O3S and a molecular weight of 399.41 g/mol. Its IUPAC name is 3-fluoro-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
PubChem CID5435288
Molecular FormulaC18H14FN5O3S
Molecular Weight399.41 g/mol
Exact Mass399.08
IUPAC Name3-fluoro-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
SMILESCn1ccnc1Sc1ccc(/C=N\NC(=O)c2cccc(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H14FN5O3S/c1-23-8-7-20-18(23)28-16-6-5-12(9-15(16)24(26)27)11-21-22-17(25)13-3-2-4-14(19)10-13/h2-11H,1H3,(H,22,25)/b21-11-
InChIKeyXQEDXPRIFQVGQG-NHDPSOOVSA-N
XLogP3.38
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-3-nitrobenzaldehyde
CID 684607
4-(1-Methylimidazol-2-yl)sulfanyl-3-nitrobenzamide
CID 4780881
N-[(Z)-[(1-methylimidazol-2-yl)-(3-nitrophenyl)methylidene]amino]benzamide
CID 6020755
2-nitro-N'-{3-nitro-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]benzylidene}benzohydrazide
CID 9572479
N'-{3-nitro-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]benzylidene}octanohydrazide
CID 9572482
N'-[(Z)-{4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-3-nitrophenyl}methylidene]-3-nitrobenzohydrazide
CID 5539293
1,5-dimethyl-4-{[(E)-{4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-3-nitrophenyl}methylidene]amino}-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 1251609
2-methyl-N'-[(E)-{4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-3-nitrophenyl}methylidene]benzohydrazide
CID 9558334
2-Cyano-N'-(3-nitro-4-((1-methyl-1H-imidazol-2-yl)thio)benzylidene)acetohydrazide
CID 9560217
N'-(3-(Nitro)-4-((1-methyl-1H-imidazol-2-yl)thio)benzylidene)-2-(1-naphthyl)acetohydrazide
CID 9572478
3-fluoro-N-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 402996
3-(4-Fluorophenyl)-2-[2-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]ethenyl]quinazolin-4-one
CID 4236837

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide?
The IUPAC name of 3-fluoro-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide (CID 5435288) is 3-fluoro-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide.
What is the SMILES notation for 3-fluoro-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide?
The canonical SMILES for 3-fluoro-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide is Cn1ccnc1Sc1ccc(/C=N\NC(=O)c2cccc(F)c2)cc1[N+](=O)[O-].
What is the InChIKey of 3-fluoro-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide?
The InChIKey is XQEDXPRIFQVGQG-NHDPSOOVSA-N. The full InChI is InChI=1S/C18H14FN5O3S/c1-23-8-7-20-18(23)28-16-6-5-12(9-15(16)24(26)27)11-21-22-17(25)13-3-2-4-14(19)10-13/h2-11H,1H3,(H,22,25)/b21-11-.
What are the key properties of 3-fluoro-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide?
3-fluoro-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide has a molecular weight of 399.41 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide is sourced from PubChem (CID 5435288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).