3-fluoro-N-[(E)-(5-pyrimidin-4-ylsulfanylfuran-2-yl)methylideneamino]benzamide

C16H11FN4O2S — CID 176948559

IUPAC3-fluoro-N-[(E)-(5-pyrimidin-4-ylsulfanylfuran-2-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(Sc2ccncn2)o1)c1cccc(F)c1
InChIInChI=1S/C16H11FN4O2S/c17-12-3-1-2-11(8-12)16(22)21-20-9-13-4-5-15(23-13)24-14-6-7-18-10-19-14/h1-10H,(H,21,22)/b20-9+
InChIKeyCYNVBQKIQDGNKJ-AWQFTUOYSA-N
MW342.36 g/mol
LogP3.12
Rot. Bonds5

About 3-fluoro-N-[(E)-(5-pyrimidin-4-ylsulfanylfuran-2-yl)methylideneamino]benzamide

3-fluoro-N-[(E)-(5-pyrimidin-4-ylsulfanylfuran-2-yl)methylideneamino]benzamide (PubChem CID 176948559) has the molecular formula C16H11FN4O2S and a molecular weight of 342.36 g/mol. Its IUPAC name is 3-fluoro-N-[(E)-(5-pyrimidin-4-ylsulfanylfuran-2-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[(E)-(5-pyrimidin-4-ylsulfanylfuran-2-yl)methylideneamino]benzamide
PubChem CID176948559
Molecular FormulaC16H11FN4O2S
Molecular Weight342.36 g/mol
Exact Mass342.06
IUPAC Name3-fluoro-N-[(E)-(5-pyrimidin-4-ylsulfanylfuran-2-yl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(Sc2ccncn2)o1)c1cccc(F)c1
InChIInChI=1S/C16H11FN4O2S/c17-12-3-1-2-11(8-12)16(22)21-20-9-13-4-5-15(23-13)24-14-6-7-18-10-19-14/h1-10H,(H,21,22)/b20-9+
InChIKeyCYNVBQKIQDGNKJ-AWQFTUOYSA-N
XLogP3.12
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[(Z)-(5-pyridin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide
CID 5435224
3-methyl-N-[(E)-[5-(1,3-thiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]benzamide
CID 176948583
3-fluoro-N-[(E)-furan-2-ylmethylideneamino]benzamide
CID 6895117
N-[(Z)-(5-phenylsulfanylfuran-2-yl)methylideneamino]benzamide
CID 94845215
3-chloro-N-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]benzamide
CID 3797622
N-[(Z)-(4-bromo-5-phenylsulfanylfuran-2-yl)methylideneamino]-3-fluorobenzamide
CID 126006002
2-nitro-N-[(E)-(5-pyridin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide
CID 51660057
4-[(Z)-[(3-fluorobenzoyl)hydrazinylidene]methyl]benzoic acid
CID 5391553
N-[(E)-(5-aminofuran-2-yl)methylideneamino]pyridine-4-carboxamide
CID 170219541
3-acetamido-N-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]benzamide
CID 4650922
3-fluoro-N-(thiophen-2-ylmethylideneamino)benzamide
CID 795193
N-[(E)-(2,4-difluorophenyl)methylideneamino]pyridine-4-carboxamide
CID 6902849

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(E)-(5-pyrimidin-4-ylsulfanylfuran-2-yl)methylideneamino]benzamide?
The IUPAC name of 3-fluoro-N-[(E)-(5-pyrimidin-4-ylsulfanylfuran-2-yl)methylideneamino]benzamide (CID 176948559) is 3-fluoro-N-[(E)-(5-pyrimidin-4-ylsulfanylfuran-2-yl)methylideneamino]benzamide.
What is the SMILES notation for 3-fluoro-N-[(E)-(5-pyrimidin-4-ylsulfanylfuran-2-yl)methylideneamino]benzamide?
The canonical SMILES for 3-fluoro-N-[(E)-(5-pyrimidin-4-ylsulfanylfuran-2-yl)methylideneamino]benzamide is O=C(N/N=C/c1ccc(Sc2ccncn2)o1)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[(E)-(5-pyrimidin-4-ylsulfanylfuran-2-yl)methylideneamino]benzamide?
The InChIKey is CYNVBQKIQDGNKJ-AWQFTUOYSA-N. The full InChI is InChI=1S/C16H11FN4O2S/c17-12-3-1-2-11(8-12)16(22)21-20-9-13-4-5-15(23-13)24-14-6-7-18-10-19-14/h1-10H,(H,21,22)/b20-9+.
What are the key properties of 3-fluoro-N-[(E)-(5-pyrimidin-4-ylsulfanylfuran-2-yl)methylideneamino]benzamide?
3-fluoro-N-[(E)-(5-pyrimidin-4-ylsulfanylfuran-2-yl)methylideneamino]benzamide has a molecular weight of 342.36 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(E)-(5-pyrimidin-4-ylsulfanylfuran-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 176948559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).