5-chloro-4-nitro-2-phenylsulfanyl-1H-benzimidazole

C13H8ClN3O2S — CID 86062551

IUPAC5-chloro-4-nitro-2-phenylsulfanyl-1H-benzimidazole
SMILESO=[N+]([O-])c1c(Cl)ccc2[nH]c(Sc3ccccc3)nc12
InChIInChI=1S/C13H8ClN3O2S/c14-9-6-7-10-11(12(9)17(18)19)16-13(15-10)20-8-4-2-1-3-5-8/h1-7H,(H,15,16)
InChIKeyASZOOOQJBDPLEE-UHFFFAOYSA-N
MW305.75 g/mol
LogP4.28
Rot. Bonds3

About 5-chloro-4-nitro-2-phenylsulfanyl-1H-benzimidazole

5-chloro-4-nitro-2-phenylsulfanyl-1H-benzimidazole (PubChem CID 86062551) has the molecular formula C13H8ClN3O2S and a molecular weight of 305.75 g/mol. Its IUPAC name is 5-chloro-4-nitro-2-phenylsulfanyl-1H-benzimidazole.

Molecular Properties

Compound Name5-chloro-4-nitro-2-phenylsulfanyl-1H-benzimidazole
PubChem CID86062551
Molecular FormulaC13H8ClN3O2S
Molecular Weight305.75 g/mol
Exact Mass305.00
IUPAC Name5-chloro-4-nitro-2-phenylsulfanyl-1H-benzimidazole
SMILESO=[N+]([O-])c1c(Cl)ccc2[nH]c(Sc3ccccc3)nc12
InChIInChI=1S/C13H8ClN3O2S/c14-9-6-7-10-11(12(9)17(18)19)16-13(15-10)20-8-4-2-1-3-5-8/h1-7H,(H,15,16)
InChIKeyASZOOOQJBDPLEE-UHFFFAOYSA-N
XLogP4.28
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.75
LogP ≤ 54.28
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

2-[(4-amino-5-chloro-1H-benzimidazol-2-yl)methyl]-5-chloro-1H-benzimidazol-4-amine;5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole
CID 159261317
3,4-dinitro-2,5-bis(phenylsulfanyl)thiophene
CID 2741246
4-nitro-2-[(4-nitro-1H-benzimidazol-2-yl)disulfanyl]-1H-benzimidazole
CID 129046933
2-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]-1H-benzimidazole
CID 43260489
2-[4-(benzenesulfonyl)phenyl]sulfanyl-1H-benzimidazole
CID 23735300
3,4-dichloro-2-nitrobenzoic acid
CID 20516693
4-nitro-5-phenylsulfanyl-2,1,3-benzoxadiazole
CID 71575342
4-(3-chloro-2-nitrophenyl)sulfanylphenol
CID 104839476
2-benzyl-1-bromo-4-chloro-3-nitrobenzene
CID 141415217
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-benzimidazole
CID 5093656
S-(6-nitro-1H-benzimidazol-2-yl) 2-chlorobenzenecarbothioate
CID 5105997
2-(4-chlorophenyl)-5-nitro-4-phenyl-1H-benzimidazole
CID 67701808

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-nitro-2-phenylsulfanyl-1H-benzimidazole?
The IUPAC name of 5-chloro-4-nitro-2-phenylsulfanyl-1H-benzimidazole (CID 86062551) is 5-chloro-4-nitro-2-phenylsulfanyl-1H-benzimidazole.
What is the SMILES notation for 5-chloro-4-nitro-2-phenylsulfanyl-1H-benzimidazole?
The canonical SMILES for 5-chloro-4-nitro-2-phenylsulfanyl-1H-benzimidazole is O=[N+]([O-])c1c(Cl)ccc2[nH]c(Sc3ccccc3)nc12.
What is the InChIKey of 5-chloro-4-nitro-2-phenylsulfanyl-1H-benzimidazole?
The InChIKey is ASZOOOQJBDPLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O2S/c14-9-6-7-10-11(12(9)17(18)19)16-13(15-10)20-8-4-2-1-3-5-8/h1-7H,(H,15,16).
What are the key properties of 5-chloro-4-nitro-2-phenylsulfanyl-1H-benzimidazole?
5-chloro-4-nitro-2-phenylsulfanyl-1H-benzimidazole has a molecular weight of 305.75 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-nitro-2-phenylsulfanyl-1H-benzimidazole is sourced from PubChem (CID 86062551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).