2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-benzimidazole

C14H10ClN3O2S — CID 5093656

IUPAC2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc(Cl)c(CSc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C14H10ClN3O2S/c15-11-6-5-10(18(19)20)7-9(11)8-21-14-16-12-3-1-2-4-13(12)17-14/h1-7H,8H2,(H,16,17)
InChIKeyPRQHYPGIKKXHMC-UHFFFAOYSA-N
MW319.77 g/mol
LogP4.42
Rot. Bonds4

About 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-benzimidazole

2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-benzimidazole (PubChem CID 5093656) has the molecular formula C14H10ClN3O2S and a molecular weight of 319.77 g/mol. Its IUPAC name is 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-benzimidazole
PubChem CID5093656
Molecular FormulaC14H10ClN3O2S
Molecular Weight319.77 g/mol
Exact Mass319.02
IUPAC Name2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc(Cl)c(CSc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C14H10ClN3O2S/c15-11-6-5-10(18(19)20)7-9(11)8-21-14-16-12-3-1-2-4-13(12)17-14/h1-7H,8H2,(H,16,17)
InChIKeyPRQHYPGIKKXHMC-UHFFFAOYSA-N
XLogP4.42
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 126394786
2-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1H-benzimidazole
CID 891869
1-chloro-2-[(2-chlorophenyl)sulfanylmethyl]-4-nitrobenzene
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2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloroaniline
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3-chloro-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine
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1-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-4-nitrobenzene
CID 43169241
2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzonitrile
CID 17221362
2-(1H-benzimidazol-2-ylsulfanylmethyl)benzonitrile;hydrobromide
CID 20997813
2-[(4-nitropyrazol-1-yl)methylsulfanyl]-1H-benzimidazole
CID 19644113
2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzaldehyde
CID 27184535
4-amino-2-[(2-chloro-4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135501641
S-(6-nitro-1H-benzimidazol-2-yl) 2-chlorobenzenecarbothioate
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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-benzimidazole?
The IUPAC name of 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-benzimidazole (CID 5093656) is 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-benzimidazole is O=[N+]([O-])c1ccc(Cl)c(CSc2nc3ccccc3[nH]2)c1.
What is the InChIKey of 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-benzimidazole?
The InChIKey is PRQHYPGIKKXHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O2S/c15-11-6-5-10(18(19)20)7-9(11)8-21-14-16-12-3-1-2-4-13(12)17-14/h1-7H,8H2,(H,16,17).
What are the key properties of 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-benzimidazole?
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-benzimidazole has a molecular weight of 319.77 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 5093656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).