2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzaldehyde

C14H9N3O3S — CID 27184535

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1Sc1nc2ccccc2[nH]1
InChIInChI=1S/C14H9N3O3S/c18-8-9-7-10(17(19)20)5-6-13(9)21-14-15-11-3-1-2-4-12(11)16-14/h1-8H,(H,15,16)
InChIKeyYOJOPCNHDUUFOM-UHFFFAOYSA-N
MW299.31 g/mol
LogP3.43
Rot. Bonds4

About 2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzaldehyde

2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzaldehyde (PubChem CID 27184535) has the molecular formula C14H9N3O3S and a molecular weight of 299.31 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzaldehyde
PubChem CID27184535
Molecular FormulaC14H9N3O3S
Molecular Weight299.31 g/mol
Exact Mass299.04
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1Sc1nc2ccccc2[nH]1
InChIInChI=1S/C14H9N3O3S/c18-8-9-7-10(17(19)20)5-6-13(9)21-14-15-11-3-1-2-4-12(11)16-14/h1-8H,(H,15,16)
InChIKeyYOJOPCNHDUUFOM-UHFFFAOYSA-N
XLogP3.43
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-5-nitrobenzaldehyde
CID 23102050
2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzonitrile
CID 17221362
4-(1H-benzimidazol-2-ylsulfanyl)-3-chlorobenzaldehyde
CID 81159966
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-benzimidazole
CID 5093656
5-(1H-benzimidazol-2-ylsulfanyl)furan-2-carbaldehyde
CID 698427
5-nitro-2-pyrazin-2-ylsulfanylbenzaldehyde
CID 63802571
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-5-nitrobenzaldehyde
CID 126391265
5-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzaldehyde
CID 106926348
2-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]-1H-benzimidazole
CID 43260489
N-(1H-benzimidazol-2-yl)-5-nitro-2-phenylsulfanylbenzamide
CID 4554300
2-ethylsulfanyl-5-nitrobenzaldehyde
CID 59191772
(Z)-2-(1H-benzimidazol-2-yl)-3-(2-hydroxy-5-nitrophenyl)prop-2-enenitrile
CID 135592261

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzaldehyde?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzaldehyde (CID 27184535) is 2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzaldehyde.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzaldehyde?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzaldehyde is O=Cc1cc([N+](=O)[O-])ccc1Sc1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzaldehyde?
The InChIKey is YOJOPCNHDUUFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O3S/c18-8-9-7-10(17(19)20)5-6-13(9)21-14-15-11-3-1-2-4-12(11)16-14/h1-8H,(H,15,16).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzaldehyde?
2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzaldehyde has a molecular weight of 299.31 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzaldehyde is sourced from PubChem (CID 27184535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).