2-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]-1H-benzimidazole

C12H7ClN4O2S — CID 43260489

IUPAC2-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc(Cl)nc1Sc1nc2ccccc2[nH]1
InChIInChI=1S/C12H7ClN4O2S/c13-10-6-5-9(17(18)19)11(16-10)20-12-14-7-3-1-2-4-8(7)15-12/h1-6H,(H,14,15)
InChIKeyNXQKXNKYGJKOOE-UHFFFAOYSA-N
MW306.73 g/mol
LogP3.67
Rot. Bonds3

About 2-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]-1H-benzimidazole

2-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]-1H-benzimidazole (PubChem CID 43260489) has the molecular formula C12H7ClN4O2S and a molecular weight of 306.73 g/mol. Its IUPAC name is 2-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]-1H-benzimidazole
PubChem CID43260489
Molecular FormulaC12H7ClN4O2S
Molecular Weight306.73 g/mol
Exact Mass306.00
IUPAC Name2-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc(Cl)nc1Sc1nc2ccccc2[nH]1
InChIInChI=1S/C12H7ClN4O2S/c13-10-6-5-9(17(18)19)11(16-10)20-12-14-7-3-1-2-4-8(7)15-12/h1-6H,(H,14,15)
InChIKeyNXQKXNKYGJKOOE-UHFFFAOYSA-N
XLogP3.67
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.73
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

4-(1H-benzimidazol-2-ylsulfanyl)-5-nitropyrimidin-2-amine
CID 4526105
2-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1H-benzimidazole
CID 891869
2-[(6-chloro-2-pyridinyl)sulfanyl]-1H-benzimidazole
CID 63586553
2-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-benzimidazole
CID 102752249
2-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]pyrazine
CID 63380617
2-benzylsulfanyl-6-chloro-3-nitropyridine
CID 43260471
6-chloro-2-(2,5-dichlorophenyl)sulfanyl-3-nitropyridine
CID 43260475
S-(1H-benzimidazol-2-yl) N-(2-nitrophenyl)carbamothioate
CID 5056495
2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzonitrile
CID 17221362
[4-(1H-benzimidazol-2-ylsulfanyl)-5-chloropyrimidin-2-yl]hydrazine
CID 80930355
2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzaldehyde
CID 27184535
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-benzimidazole
CID 5093656

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]-1H-benzimidazole?
The IUPAC name of 2-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]-1H-benzimidazole (CID 43260489) is 2-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]-1H-benzimidazole.
What is the SMILES notation for 2-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]-1H-benzimidazole?
The canonical SMILES for 2-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]-1H-benzimidazole is O=[N+]([O-])c1ccc(Cl)nc1Sc1nc2ccccc2[nH]1.
What is the InChIKey of 2-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]-1H-benzimidazole?
The InChIKey is NXQKXNKYGJKOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN4O2S/c13-10-6-5-9(17(18)19)11(16-10)20-12-14-7-3-1-2-4-8(7)15-12/h1-6H,(H,14,15).
What are the key properties of 2-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]-1H-benzimidazole?
2-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]-1H-benzimidazole has a molecular weight of 306.73 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]-1H-benzimidazole is sourced from PubChem (CID 43260489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).