N-[(E)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-4-cyano-2-fluorobenzamide;hydrochloride

C20H13ClFN5O2S — CID 163326645

IUPACN-[(E)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-4-cyano-2-fluorobenzamide;hydrochloride
SMILESCl.N#Cc1ccc(C(=O)N/N=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)c(F)c1
InChIInChI=1S/C20H12FN5O2S.ClH/c21-15-9-12(10-22)5-7-14(15)19(27)26-23-11-13-6-8-18(28-13)29-20-24-16-3-1-2-4-17(16)25-20;/h1-9,11H,(H,24,25)(H,26,27);1H/b23-11+;
InChIKeyDOCDZLBJQPOHAC-YDLOHEMZSA-N
MW441.88 g/mol
LogP4.50
Rot. Bonds5

About N-[(E)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-4-cyano-2-fluorobenzamide;hydrochloride

N-[(E)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-4-cyano-2-fluorobenzamide;hydrochloride (PubChem CID 163326645) has the molecular formula C20H13ClFN5O2S and a molecular weight of 441.88 g/mol. Its IUPAC name is N-[(E)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-4-cyano-2-fluorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[(E)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-4-cyano-2-fluorobenzamide;hydrochloride
PubChem CID163326645
Molecular FormulaC20H13ClFN5O2S
Molecular Weight441.88 g/mol
Exact Mass441.05
IUPAC NameN-[(E)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-4-cyano-2-fluorobenzamide;hydrochloride
SMILESCl.N#Cc1ccc(C(=O)N/N=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)c(F)c1
InChIInChI=1S/C20H12FN5O2S.ClH/c21-15-9-12(10-22)5-7-14(15)19(27)26-23-11-13-6-8-18(28-13)29-20-24-16-3-1-2-4-17(16)25-20;/h1-9,11H,(H,24,25)(H,26,27);1H/b23-11+;
InChIKeyDOCDZLBJQPOHAC-YDLOHEMZSA-N
XLogP4.50
TPSA107.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.88
LogP ≤ 54.50
H-Bond Donors ≤ 52
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

4-cyano-2-fluoro-N-[(5-phenylsulfanylfuran-2-yl)methylideneamino]benzamide
CID 1244627
N-[(Z)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]naphthalene-1-carboxamide
CID 126189660
N-[(E)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-5-bromo-2-hydroxybenzamide
CID 56688169
N-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-2-methoxybenzamide
CID 3525797
N-[(Z)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-5-bromo-2-methoxybenzamide
CID 126193344
N-[(E)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-2-(2-chlorophenoxy)acetamide
CID 126191552
5-(1H-benzimidazol-2-ylsulfanyl)furan-2-carbaldehyde
CID 698427
N-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-cyano-2-fluorobenzamide
CID 5457788
(Z)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 21212311
5-(1H-benzimidazol-2-ylsulfanyl)furan-2-carboxylic acid
CID 62206739
5-(1H-benzimidazol-2-ylsulfanyl)-N-phenylfuran-2-carboxamide
CID 121395569
4-cyano-2-fluoro-N-[(E)-[1-(2-methylphenyl)pyrrol-2-yl]methylideneamino]benzamide
CID 25251187

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-4-cyano-2-fluorobenzamide;hydrochloride?
The IUPAC name of N-[(E)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-4-cyano-2-fluorobenzamide;hydrochloride (CID 163326645) is N-[(E)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-4-cyano-2-fluorobenzamide;hydrochloride.
What is the SMILES notation for N-[(E)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-4-cyano-2-fluorobenzamide;hydrochloride?
The canonical SMILES for N-[(E)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-4-cyano-2-fluorobenzamide;hydrochloride is Cl.N#Cc1ccc(C(=O)N/N=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)c(F)c1.
What is the InChIKey of N-[(E)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-4-cyano-2-fluorobenzamide;hydrochloride?
The InChIKey is DOCDZLBJQPOHAC-YDLOHEMZSA-N. The full InChI is InChI=1S/C20H12FN5O2S.ClH/c21-15-9-12(10-22)5-7-14(15)19(27)26-23-11-13-6-8-18(28-13)29-20-24-16-3-1-2-4-17(16)25-20;/h1-9,11H,(H,24,25)(H,26,27);1H/b23-11+;.
What are the key properties of N-[(E)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-4-cyano-2-fluorobenzamide;hydrochloride?
N-[(E)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-4-cyano-2-fluorobenzamide;hydrochloride has a molecular weight of 441.88 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 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]-4-cyano-2-fluorobenzamide;hydrochloride is sourced from PubChem (CID 163326645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).