N-[(E)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-5-bromo-2-hydroxybenzamide

C19H13BrN4O3S — CID 56688169

IUPACN-[(E)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-5-bromo-2-hydroxybenzamide
SMILESO=C(N/N=C/c1ccc(Sc2nc3ccccc3[nH]2)o1)c1cc(Br)ccc1O
InChIInChI=1S/C19H13BrN4O3S/c20-11-5-7-16(25)13(9-11)18(26)24-21-10-12-6-8-17(27-12)28-19-22-14-3-1-2-4-15(14)23-19/h1-10,25H,(H,22,23)(H,24,26)/b21-10+
InChIKeyYTLZXKIRAQEVIA-UFFVCSGVSA-N
MW457.31 g/mol
LogP4.54
Rot. Bonds5

About N-[(E)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-5-bromo-2-hydroxybenzamide

N-[(E)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-5-bromo-2-hydroxybenzamide (PubChem CID 56688169) has the molecular formula C19H13BrN4O3S and a molecular weight of 457.31 g/mol. Its IUPAC name is N-[(E)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-5-bromo-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[(E)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-5-bromo-2-hydroxybenzamide
PubChem CID56688169
Molecular FormulaC19H13BrN4O3S
Molecular Weight457.31 g/mol
Exact Mass455.99
IUPAC NameN-[(E)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-5-bromo-2-hydroxybenzamide
SMILESO=C(N/N=C/c1ccc(Sc2nc3ccccc3[nH]2)o1)c1cc(Br)ccc1O
InChIInChI=1S/C19H13BrN4O3S/c20-11-5-7-16(25)13(9-11)18(26)24-21-10-12-6-8-17(27-12)28-19-22-14-3-1-2-4-15(14)23-19/h1-10,25H,(H,22,23)(H,24,26)/b21-10+
InChIKeyYTLZXKIRAQEVIA-UFFVCSGVSA-N
XLogP4.54
TPSA103.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.31
LogP ≤ 54.54
H-Bond Donors ≤ 53
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

N-[(Z)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-5-bromo-2-methoxybenzamide
CID 126193344
N-[(Z)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]naphthalene-1-carboxamide
CID 126189660
N-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-2-methoxybenzamide
CID 3525797
N-[(E)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-4-cyano-2-fluorobenzamide;hydrochloride
CID 163326645
5-bromo-N-[(E)-(5-bromofuran-2-yl)methylideneamino]-2-hydroxybenzamide
CID 96892276
N-[(E)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-2-(2-chlorophenoxy)acetamide
CID 126191552
3-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-6-bromo-2-propylquinazolin-4-one
CID 126331352
5-(1H-benzimidazol-2-ylsulfanyl)furan-2-carbaldehyde
CID 698427
5-bromo-N-(furan-2-ylmethylideneamino)-2-hydroxybenzamide
CID 767297
methyl 3-[5-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 98089013
5-bromo-N-[(Z)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-hydroxybenzamide
CID 126148387
5-bromo-2-hydroxy-N-[(Z)-1H-indol-3-ylmethylideneamino]benzamide
CID 136711415

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-5-bromo-2-hydroxybenzamide?
The IUPAC name of N-[(E)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-5-bromo-2-hydroxybenzamide (CID 56688169) is N-[(E)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-5-bromo-2-hydroxybenzamide.
What is the SMILES notation for N-[(E)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-5-bromo-2-hydroxybenzamide?
The canonical SMILES for N-[(E)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-5-bromo-2-hydroxybenzamide is O=C(N/N=C/c1ccc(Sc2nc3ccccc3[nH]2)o1)c1cc(Br)ccc1O.
What is the InChIKey of N-[(E)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-5-bromo-2-hydroxybenzamide?
The InChIKey is YTLZXKIRAQEVIA-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H13BrN4O3S/c20-11-5-7-16(25)13(9-11)18(26)24-21-10-12-6-8-17(27-12)28-19-22-14-3-1-2-4-15(14)23-19/h1-10,25H,(H,22,23)(H,24,26)/b21-10+.
What are the key properties of N-[(E)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-5-bromo-2-hydroxybenzamide?
N-[(E)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-5-bromo-2-hydroxybenzamide has a molecular weight of 457.31 g/mol, XLogP of 4.54, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-5-bromo-2-hydroxybenzamide is sourced from PubChem (CID 56688169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).