N-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]pyridine-2-carboxamide

C17H11BrClN3O2S — CID 4669124

IUPACN-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]pyridine-2-carboxamide
SMILESO=C(NN=Cc1cc(Br)c(Sc2ccc(Cl)cc2)o1)c1ccccn1
InChIInChI=1S/C17H11BrClN3O2S/c18-14-9-12(10-21-22-16(23)15-3-1-2-8-20-15)24-17(14)25-13-6-4-11(19)5-7-13/h1-10H,(H,22,23)
InChIKeyAIOKWLHOIPMCIJ-UHFFFAOYSA-N
MW436.72 g/mol
LogP5.01
Rot. Bonds5

About N-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]pyridine-2-carboxamide

N-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]pyridine-2-carboxamide (PubChem CID 4669124) has the molecular formula C17H11BrClN3O2S and a molecular weight of 436.72 g/mol. Its IUPAC name is N-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]pyridine-2-carboxamide
PubChem CID4669124
Molecular FormulaC17H11BrClN3O2S
Molecular Weight436.72 g/mol
Exact Mass434.94
IUPAC NameN-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]pyridine-2-carboxamide
SMILESO=C(NN=Cc1cc(Br)c(Sc2ccc(Cl)cc2)o1)c1ccccn1
InChIInChI=1S/C17H11BrClN3O2S/c18-14-9-12(10-21-22-16(23)15-3-1-2-8-20-15)24-17(14)25-13-6-4-11(19)5-7-13/h1-10H,(H,22,23)
InChIKeyAIOKWLHOIPMCIJ-UHFFFAOYSA-N
XLogP5.01
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.72
LogP ≤ 55.01
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-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-3-chlorobenzamide
CID 3760972
N-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3934800
N-[(Z)-(4-bromo-5-phenylsulfanylfuran-2-yl)methylideneamino]pyridine-3-carboxamide
CID 126003143
N-[(Z)-[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-2-(4-bromophenoxy)acetamide
CID 124534060
N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]pyridine-2-carboxamide
CID 6891757
N-[(Z)-(4-bromo-5-phenylsulfanylfuran-2-yl)methylideneamino]-3-fluorobenzamide
CID 126006002
N-[[4-bromo-5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]acetamide
CID 1279253
2-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]phenol
CID 1282021
N-[(Z)-(4-bromo-5-phenylsulfanylfuran-2-yl)methylideneamino]-4-methoxybenzamide
CID 126009551
N-[(2-bromophenyl)methylideneamino]pyridine-2-carboxamide
CID 760228
N-[(E)-(2,4-dichlorophenyl)methylideneamino]pyridine-2-carboxamide
CID 139068920
N-[(Z)-(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]pyridine-2-carboxamide
CID 136794117

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]pyridine-2-carboxamide?
The IUPAC name of N-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]pyridine-2-carboxamide (CID 4669124) is N-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]pyridine-2-carboxamide.
What is the SMILES notation for N-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]pyridine-2-carboxamide?
The canonical SMILES for N-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]pyridine-2-carboxamide is O=C(NN=Cc1cc(Br)c(Sc2ccc(Cl)cc2)o1)c1ccccn1.
What is the InChIKey of N-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]pyridine-2-carboxamide?
The InChIKey is AIOKWLHOIPMCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrClN3O2S/c18-14-9-12(10-21-22-16(23)15-3-1-2-8-20-15)24-17(14)25-13-6-4-11(19)5-7-13/h1-10H,(H,22,23).
What are the key properties of N-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]pyridine-2-carboxamide?
N-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]pyridine-2-carboxamide has a molecular weight of 436.72 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]pyridine-2-carboxamide is sourced from PubChem (CID 4669124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).