N-[(Z)-(4-bromo-5-phenylsulfanylfuran-2-yl)methylideneamino]-3-fluorobenzamide

C18H12BrFN2O2S — CID 126006002

IUPACN-[(Z)-(4-bromo-5-phenylsulfanylfuran-2-yl)methylideneamino]-3-fluorobenzamide
SMILESO=C(N/N=C\c1cc(Br)c(Sc2ccccc2)o1)c1cccc(F)c1
InChIInChI=1S/C18H12BrFN2O2S/c19-16-10-14(24-18(16)25-15-7-2-1-3-8-15)11-21-22-17(23)12-5-4-6-13(20)9-12/h1-11H,(H,22,23)/b21-11-
InChIKeyCQBDEAMZWRNNPC-NHDPSOOVSA-N
MW419.28 g/mol
LogP5.10
Rot. Bonds5

About N-[(Z)-(4-bromo-5-phenylsulfanylfuran-2-yl)methylideneamino]-3-fluorobenzamide

N-[(Z)-(4-bromo-5-phenylsulfanylfuran-2-yl)methylideneamino]-3-fluorobenzamide (PubChem CID 126006002) has the molecular formula C18H12BrFN2O2S and a molecular weight of 419.28 g/mol. Its IUPAC name is N-[(Z)-(4-bromo-5-phenylsulfanylfuran-2-yl)methylideneamino]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(Z)-(4-bromo-5-phenylsulfanylfuran-2-yl)methylideneamino]-3-fluorobenzamide
PubChem CID126006002
Molecular FormulaC18H12BrFN2O2S
Molecular Weight419.28 g/mol
Exact Mass417.98
IUPAC NameN-[(Z)-(4-bromo-5-phenylsulfanylfuran-2-yl)methylideneamino]-3-fluorobenzamide
SMILESO=C(N/N=C\c1cc(Br)c(Sc2ccccc2)o1)c1cccc(F)c1
InChIInChI=1S/C18H12BrFN2O2S/c19-16-10-14(24-18(16)25-15-7-2-1-3-8-15)11-21-22-17(23)12-5-4-6-13(20)9-12/h1-11H,(H,22,23)/b21-11-
InChIKeyCQBDEAMZWRNNPC-NHDPSOOVSA-N
XLogP5.10
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.28
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[(Z)-(4-bromo-5-phenylsulfanylfuran-2-yl)methylideneamino]pyridine-3-carboxamide
CID 126003143
N-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-3-chlorobenzamide
CID 3760972
N-[(Z)-(4-bromo-5-phenylsulfanylfuran-2-yl)methylideneamino]-4-methoxybenzamide
CID 126009551
N-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]pyridine-2-carboxamide
CID 4669124
3-fluoro-N-[(E)-furan-2-ylmethylideneamino]benzamide
CID 6895117
N-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3934800
N-[[4-bromo-5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]acetamide
CID 1279253
N-[(E)-(3-bromophenyl)methylideneamino]-3-fluorobenzamide
CID 5332626
N-[(Z)-(5-phenylsulfanylfuran-2-yl)methylideneamino]benzamide
CID 94845215
3-acetamido-N-[(4,5-dibromofuran-2-yl)methylideneamino]benzamide
CID 4675138
4-[(Z)-[(3-fluorobenzoyl)hydrazinylidene]methyl]benzoic acid
CID 5391553
3-fluoro-N-[(E)-(5-pyrimidin-4-ylsulfanylfuran-2-yl)methylideneamino]benzamide
CID 176948559

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-bromo-5-phenylsulfanylfuran-2-yl)methylideneamino]-3-fluorobenzamide?
The IUPAC name of N-[(Z)-(4-bromo-5-phenylsulfanylfuran-2-yl)methylideneamino]-3-fluorobenzamide (CID 126006002) is N-[(Z)-(4-bromo-5-phenylsulfanylfuran-2-yl)methylideneamino]-3-fluorobenzamide.
What is the SMILES notation for N-[(Z)-(4-bromo-5-phenylsulfanylfuran-2-yl)methylideneamino]-3-fluorobenzamide?
The canonical SMILES for N-[(Z)-(4-bromo-5-phenylsulfanylfuran-2-yl)methylideneamino]-3-fluorobenzamide is O=C(N/N=C\c1cc(Br)c(Sc2ccccc2)o1)c1cccc(F)c1.
What is the InChIKey of N-[(Z)-(4-bromo-5-phenylsulfanylfuran-2-yl)methylideneamino]-3-fluorobenzamide?
The InChIKey is CQBDEAMZWRNNPC-NHDPSOOVSA-N. The full InChI is InChI=1S/C18H12BrFN2O2S/c19-16-10-14(24-18(16)25-15-7-2-1-3-8-15)11-21-22-17(23)12-5-4-6-13(20)9-12/h1-11H,(H,22,23)/b21-11-.
What are the key properties of N-[(Z)-(4-bromo-5-phenylsulfanylfuran-2-yl)methylideneamino]-3-fluorobenzamide?
N-[(Z)-(4-bromo-5-phenylsulfanylfuran-2-yl)methylideneamino]-3-fluorobenzamide has a molecular weight of 419.28 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-bromo-5-phenylsulfanylfuran-2-yl)methylideneamino]-3-fluorobenzamide is sourced from PubChem (CID 126006002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).