2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-5-nitrobenzaldehyde

C15H11N3O3S — CID 23102050

IUPAC2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-5-nitrobenzaldehyde
SMILESCc1ccc2nc(Sc3ccc([N+](=O)[O-])cc3C=O)[nH]c2c1
InChIInChI=1S/C15H11N3O3S/c1-9-2-4-12-13(6-9)17-15(16-12)22-14-5-3-11(18(20)21)7-10(14)8-19/h2-8H,1H3,(H,16,17)
InChIKeyPZTPTQAENRTPMH-UHFFFAOYSA-N
MW313.34 g/mol
LogP3.74
Rot. Bonds4

About 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-5-nitrobenzaldehyde

2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-5-nitrobenzaldehyde (PubChem CID 23102050) has the molecular formula C15H11N3O3S and a molecular weight of 313.34 g/mol. Its IUPAC name is 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-5-nitrobenzaldehyde
PubChem CID23102050
Molecular FormulaC15H11N3O3S
Molecular Weight313.34 g/mol
Exact Mass313.05
IUPAC Name2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-5-nitrobenzaldehyde
SMILESCc1ccc2nc(Sc3ccc([N+](=O)[O-])cc3C=O)[nH]c2c1
InChIInChI=1S/C15H11N3O3S/c1-9-2-4-12-13(6-9)17-15(16-12)22-14-5-3-11(18(20)21)7-10(14)8-19/h2-8H,1H3,(H,16,17)
InChIKeyPZTPTQAENRTPMH-UHFFFAOYSA-N
XLogP3.74
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.74
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'}

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Related Compounds

2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzaldehyde
CID 27184535
5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]benzonitrile
CID 107930978
5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]aniline
CID 62874080
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pyrimidine-5-carbaldehyde
CID 113388625
2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzonitrile
CID 17221362
ethane;2-methyl-6-nitro-1H-benzimidazole
CID 90798805
5-nitro-2-pyrazin-2-ylsulfanylbenzaldehyde
CID 63802571
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-5-nitrobenzaldehyde
CID 126391265
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetaldehyde
CID 62875439
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 708833
2-ethylsulfanyl-5-nitrobenzaldehyde
CID 59191772
1-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]furan-2-yl]ethanone
CID 104651931

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-5-nitrobenzaldehyde?
The IUPAC name of 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-5-nitrobenzaldehyde (CID 23102050) is 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-5-nitrobenzaldehyde.
What is the SMILES notation for 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-5-nitrobenzaldehyde?
The canonical SMILES for 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-5-nitrobenzaldehyde is Cc1ccc2nc(Sc3ccc([N+](=O)[O-])cc3C=O)[nH]c2c1.
What is the InChIKey of 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-5-nitrobenzaldehyde?
The InChIKey is PZTPTQAENRTPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3S/c1-9-2-4-12-13(6-9)17-15(16-12)22-14-5-3-11(18(20)21)7-10(14)8-19/h2-8H,1H3,(H,16,17).
What are the key properties of 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-5-nitrobenzaldehyde?
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-5-nitrobenzaldehyde has a molecular weight of 313.34 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-5-nitrobenzaldehyde is sourced from PubChem (CID 23102050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).