4-fluoro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide

C12H8FN3O3S — CID 6246125

IUPAC4-fluoro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
SMILESO=C(N/N=C\c1ccc([N+](=O)[O-])s1)c1ccc(F)cc1
InChIInChI=1S/C12H8FN3O3S/c13-9-3-1-8(2-4-9)12(17)15-14-7-10-5-6-11(20-10)16(18)19/h1-7H,(H,15,17)/b14-7-
InChIKeySRFNFCGAGRFMLK-AUWJEWJLSA-N
MW293.28 g/mol
LogP2.56
Rot. Bonds4

About 4-fluoro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide

4-fluoro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide (PubChem CID 6246125) has the molecular formula C12H8FN3O3S and a molecular weight of 293.28 g/mol. Its IUPAC name is 4-fluoro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
PubChem CID6246125
Molecular FormulaC12H8FN3O3S
Molecular Weight293.28 g/mol
Exact Mass293.03
IUPAC Name4-fluoro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
SMILESO=C(N/N=C\c1ccc([N+](=O)[O-])s1)c1ccc(F)cc1
InChIInChI=1S/C12H8FN3O3S/c13-9-3-1-8(2-4-9)12(17)15-14-7-10-5-6-11(20-10)16(18)19/h1-7H,(H,15,17)/b14-7-
InChIKeySRFNFCGAGRFMLK-AUWJEWJLSA-N
XLogP2.56
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 52.56
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

4-[(4-fluorobenzoyl)amino]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 86809549
4-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 5406594
4-hydroxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 789061
4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 5393549
4-(dimethylamino)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44593523
4-methoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 3663595
4-fluoro-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]benzamide
CID 124854267
2-chloro-N-[4-[[(Z)-(5-nitrothiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide
CID 92847304
2-chloro-N-[4-[[(5-nitrothiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide
CID 171135913
3,4,5-trimethoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 3317140
3-amino-4-methoxy-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44568603
3-acetamido-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 6026824

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?
The IUPAC name of 4-fluoro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide (CID 6246125) is 4-fluoro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-fluoro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?
The canonical SMILES for 4-fluoro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide is O=C(N/N=C\c1ccc([N+](=O)[O-])s1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?
The InChIKey is SRFNFCGAGRFMLK-AUWJEWJLSA-N. The full InChI is InChI=1S/C12H8FN3O3S/c13-9-3-1-8(2-4-9)12(17)15-14-7-10-5-6-11(20-10)16(18)19/h1-7H,(H,15,17)/b14-7-.
What are the key properties of 4-fluoro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?
4-fluoro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide has a molecular weight of 293.28 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 6246125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).