5-(1H-benzimidazol-2-ylsulfanyl)furan-2-carbaldehyde

C12H8N2O2S — CID 698427

IUPAC5-(1H-benzimidazol-2-ylsulfanyl)furan-2-carbaldehyde
SMILESO=Cc1ccc(Sc2nc3ccccc3[nH]2)o1
InChIInChI=1S/C12H8N2O2S/c15-7-8-5-6-11(16-8)17-12-13-9-3-1-2-4-10(9)14-12/h1-7H,(H,13,14)
InChIKeyCATAEVIKQDVMNF-UHFFFAOYSA-N
MW244.28 g/mol
LogP3.12
Rot. Bonds3

About 5-(1H-benzimidazol-2-ylsulfanyl)furan-2-carbaldehyde

5-(1H-benzimidazol-2-ylsulfanyl)furan-2-carbaldehyde (PubChem CID 698427) has the molecular formula C12H8N2O2S and a molecular weight of 244.28 g/mol. Its IUPAC name is 5-(1H-benzimidazol-2-ylsulfanyl)furan-2-carbaldehyde.

Molecular Properties

Compound Name5-(1H-benzimidazol-2-ylsulfanyl)furan-2-carbaldehyde
PubChem CID698427
Molecular FormulaC12H8N2O2S
Molecular Weight244.28 g/mol
Exact Mass244.03
IUPAC Name5-(1H-benzimidazol-2-ylsulfanyl)furan-2-carbaldehyde
SMILESO=Cc1ccc(Sc2nc3ccccc3[nH]2)o1
InChIInChI=1S/C12H8N2O2S/c15-7-8-5-6-11(16-8)17-12-13-9-3-1-2-4-10(9)14-12/h1-7H,(H,13,14)
InChIKeyCATAEVIKQDVMNF-UHFFFAOYSA-N
XLogP3.12
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]imidazolidin-4-one
CID 135207995
5-(1H-benzimidazol-2-ylsulfanyl)furan-2-carboxylic acid
CID 62206739
5-(1H-benzimidazol-2-ylsulfanyl)furan-2-carboxylic acid;ethane
CID 145098806
N-[(Z)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]naphthalene-1-carboxamide
CID 126189660
(Z)-3-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 21212311
N-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-2-methoxybenzamide
CID 3525797
5-(1H-benzimidazol-2-ylsulfanyl)-N-phenylfuran-2-carboxamide
CID 121395569
2-(1H-benzimidazol-2-ylsulfanyl)pyrimidine-5-carbaldehyde
CID 113388621
N-[(E)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-5-bromo-2-hydroxybenzamide
CID 56688169
(5E)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126138071
N-[(E)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-2-(2-chlorophenoxy)acetamide
CID 126191552
2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzaldehyde
CID 27184535

Frequently Asked Questions

What is the IUPAC name of 5-(1H-benzimidazol-2-ylsulfanyl)furan-2-carbaldehyde?
The IUPAC name of 5-(1H-benzimidazol-2-ylsulfanyl)furan-2-carbaldehyde (CID 698427) is 5-(1H-benzimidazol-2-ylsulfanyl)furan-2-carbaldehyde.
What is the SMILES notation for 5-(1H-benzimidazol-2-ylsulfanyl)furan-2-carbaldehyde?
The canonical SMILES for 5-(1H-benzimidazol-2-ylsulfanyl)furan-2-carbaldehyde is O=Cc1ccc(Sc2nc3ccccc3[nH]2)o1.
What is the InChIKey of 5-(1H-benzimidazol-2-ylsulfanyl)furan-2-carbaldehyde?
The InChIKey is CATAEVIKQDVMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O2S/c15-7-8-5-6-11(16-8)17-12-13-9-3-1-2-4-10(9)14-12/h1-7H,(H,13,14).
What are the key properties of 5-(1H-benzimidazol-2-ylsulfanyl)furan-2-carbaldehyde?
5-(1H-benzimidazol-2-ylsulfanyl)furan-2-carbaldehyde has a molecular weight of 244.28 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-benzimidazol-2-ylsulfanyl)furan-2-carbaldehyde is sourced from PubChem (CID 698427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).