3-bromo-N-[(Z)-(5-pyridin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide

C17H12BrN3O2S — CID 5435224

IUPAC3-bromo-N-[(Z)-(5-pyridin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide
SMILESO=C(N/N=C\c1ccc(Sc2ccccn2)o1)c1cccc(Br)c1
InChIInChI=1S/C17H12BrN3O2S/c18-13-5-3-4-12(10-13)17(22)21-20-11-14-7-8-16(23-14)24-15-6-1-2-9-19-15/h1-11H,(H,21,22)/b20-11-
InChIKeyIREZQEIPLSGOCU-JAIQZWGSSA-N
MW402.27 g/mol
LogP4.35
Rot. Bonds5

About 3-bromo-N-[(Z)-(5-pyridin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide

3-bromo-N-[(Z)-(5-pyridin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide (PubChem CID 5435224) has the molecular formula C17H12BrN3O2S and a molecular weight of 402.27 g/mol. Its IUPAC name is 3-bromo-N-[(Z)-(5-pyridin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(Z)-(5-pyridin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide
PubChem CID5435224
Molecular FormulaC17H12BrN3O2S
Molecular Weight402.27 g/mol
Exact Mass400.98
IUPAC Name3-bromo-N-[(Z)-(5-pyridin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide
SMILESO=C(N/N=C\c1ccc(Sc2ccccn2)o1)c1cccc(Br)c1
InChIInChI=1S/C17H12BrN3O2S/c18-13-5-3-4-12(10-13)17(22)21-20-11-14-7-8-16(23-14)24-15-6-1-2-9-19-15/h1-11H,(H,21,22)/b20-11-
InChIKeyIREZQEIPLSGOCU-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

3-fluoro-N-[(E)-(5-pyrimidin-4-ylsulfanylfuran-2-yl)methylideneamino]benzamide
CID 176948559
2-nitro-N-[(E)-(5-pyridin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide
CID 51660057
3-bromo-N-[(E)-pyridin-4-ylmethylideneamino]benzamide
CID 6870510
2-(2-methylphenoxy)-N-[(5-pyridin-2-ylsulfanylfuran-2-yl)methylideneamino]acetamide
CID 1040366
N-[(Z)-(5-phenylsulfanylfuran-2-yl)methylideneamino]benzamide
CID 94845215
(NE)-N-[(5-pyridin-2-ylsulfanylfuran-2-yl)methylidene]hydroxylamine
CID 171980324
3-bromo-N-[(Z)-[5-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]furan-2-yl]methylideneamino]benzamide
CID 124529570
3-methyl-N-[(E)-[5-(1,3-thiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]benzamide
CID 176948583
3-bromo-N-[(4-phenylphenyl)methylideneamino]benzamide
CID 2828054
3-chloro-N-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]benzamide
CID 3797622
1-N-[(E)-(5-bromofuran-2-yl)methylideneamino]-3-N-hydroxybenzene-1,3-dicarboxamide
CID 44507546
3-acetamido-N-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]benzamide
CID 4650922

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(Z)-(5-pyridin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide?
The IUPAC name of 3-bromo-N-[(Z)-(5-pyridin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide (CID 5435224) is 3-bromo-N-[(Z)-(5-pyridin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide.
What is the SMILES notation for 3-bromo-N-[(Z)-(5-pyridin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide?
The canonical SMILES for 3-bromo-N-[(Z)-(5-pyridin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide is O=C(N/N=C\c1ccc(Sc2ccccn2)o1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[(Z)-(5-pyridin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide?
The InChIKey is IREZQEIPLSGOCU-JAIQZWGSSA-N. The full InChI is InChI=1S/C17H12BrN3O2S/c18-13-5-3-4-12(10-13)17(22)21-20-11-14-7-8-16(23-14)24-15-6-1-2-9-19-15/h1-11H,(H,21,22)/b20-11-.
What are the key properties of 3-bromo-N-[(Z)-(5-pyridin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide?
3-bromo-N-[(Z)-(5-pyridin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide 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 3-bromo-N-[(Z)-(5-pyridin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 5435224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).