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

C17H12BrN3O2S — CID 126003143

IUPACN-[(Z)-(4-bromo-5-phenylsulfanylfuran-2-yl)methylideneamino]pyridine-3-carboxamide
SMILESO=C(N/N=C\c1cc(Br)c(Sc2ccccc2)o1)c1cccnc1
InChIInChI=1S/C17H12BrN3O2S/c18-15-9-13(23-17(15)24-14-6-2-1-3-7-14)11-20-21-16(22)12-5-4-8-19-10-12/h1-11H,(H,21,22)/b20-11-
InChIKeyINWIJTWTJYBLJG-JAIQZWGSSA-N
MW402.27 g/mol
LogP4.35
Rot. Bonds5

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

N-[(Z)-(4-bromo-5-phenylsulfanylfuran-2-yl)methylideneamino]pyridine-3-carboxamide (PubChem CID 126003143) has the molecular formula C17H12BrN3O2S and a molecular weight of 402.27 g/mol. Its IUPAC name is N-[(Z)-(4-bromo-5-phenylsulfanylfuran-2-yl)methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(4-bromo-5-phenylsulfanylfuran-2-yl)methylideneamino]pyridine-3-carboxamide
PubChem CID126003143
Molecular FormulaC17H12BrN3O2S
Molecular Weight402.27 g/mol
Exact Mass400.98
IUPAC NameN-[(Z)-(4-bromo-5-phenylsulfanylfuran-2-yl)methylideneamino]pyridine-3-carboxamide
SMILESO=C(N/N=C\c1cc(Br)c(Sc2ccccc2)o1)c1cccnc1
InChIInChI=1S/C17H12BrN3O2S/c18-15-9-13(23-17(15)24-14-6-2-1-3-7-14)11-20-21-16(22)12-5-4-8-19-10-12/h1-11H,(H,21,22)/b20-11-
InChIKeyINWIJTWTJYBLJG-JAIQZWGSSA-N
XLogP4.35
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.27
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-3-fluorobenzamide
CID 126006002
N-[(Z)-(4-bromo-5-phenylsulfanylfuran-2-yl)methylideneamino]-4-methoxybenzamide
CID 126009551
N-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-3-chlorobenzamide
CID 3760972
N-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]pyridine-2-carboxamide
CID 4669124
N-[(Z)-[5-(2-bromophenyl)furan-2-yl]methylideneamino]pyridine-3-carboxamide
CID 9059991
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 135533190
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-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]pyridine-3-carboxamide
CID 126111355
N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 135591242
N-[[3-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl]methylideneamino]pyridine-3-carboxamide
CID 1379516
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 135428734

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-bromo-5-phenylsulfanylfuran-2-yl)methylideneamino]pyridine-3-carboxamide?
The IUPAC name of N-[(Z)-(4-bromo-5-phenylsulfanylfuran-2-yl)methylideneamino]pyridine-3-carboxamide (CID 126003143) is N-[(Z)-(4-bromo-5-phenylsulfanylfuran-2-yl)methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(Z)-(4-bromo-5-phenylsulfanylfuran-2-yl)methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for N-[(Z)-(4-bromo-5-phenylsulfanylfuran-2-yl)methylideneamino]pyridine-3-carboxamide is O=C(N/N=C\c1cc(Br)c(Sc2ccccc2)o1)c1cccnc1.
What is the InChIKey of N-[(Z)-(4-bromo-5-phenylsulfanylfuran-2-yl)methylideneamino]pyridine-3-carboxamide?
The InChIKey is INWIJTWTJYBLJG-JAIQZWGSSA-N. The full InChI is InChI=1S/C17H12BrN3O2S/c18-15-9-13(23-17(15)24-14-6-2-1-3-7-14)11-20-21-16(22)12-5-4-8-19-10-12/h1-11H,(H,21,22)/b20-11-.
What are the key properties of N-[(Z)-(4-bromo-5-phenylsulfanylfuran-2-yl)methylideneamino]pyridine-3-carboxamide?
N-[(Z)-(4-bromo-5-phenylsulfanylfuran-2-yl)methylideneamino]pyridine-3-carboxamide has a molecular weight of 402.27 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-bromo-5-phenylsulfanylfuran-2-yl)methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 126003143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).