1-(difluoromethyl)-2-[(3-nitro-2-pyridinyl)sulfanyl]benzimidazole

C13H8F2N4O2S — CID 17484012

IUPAC1-(difluoromethyl)-2-[(3-nitro-2-pyridinyl)sulfanyl]benzimidazole
SMILESO=[N+]([O-])c1cccnc1Sc1nc2ccccc2n1C(F)F
InChIInChI=1S/C13H8F2N4O2S/c14-12(15)18-9-5-2-1-4-8(9)17-13(18)22-11-10(19(20)21)6-3-7-16-11/h1-7,12H
InChIKeyGJQLNVLIFOWYPM-UHFFFAOYSA-N
MW322.30 g/mol
LogP3.89
Rot. Bonds4

About 1-(difluoromethyl)-2-[(3-nitro-2-pyridinyl)sulfanyl]benzimidazole

1-(difluoromethyl)-2-[(3-nitro-2-pyridinyl)sulfanyl]benzimidazole (PubChem CID 17484012) has the molecular formula C13H8F2N4O2S and a molecular weight of 322.30 g/mol. Its IUPAC name is 1-(difluoromethyl)-2-[(3-nitro-2-pyridinyl)sulfanyl]benzimidazole.

Molecular Properties

Compound Name1-(difluoromethyl)-2-[(3-nitro-2-pyridinyl)sulfanyl]benzimidazole
PubChem CID17484012
Molecular FormulaC13H8F2N4O2S
Molecular Weight322.30 g/mol
Exact Mass322.03
IUPAC Name1-(difluoromethyl)-2-[(3-nitro-2-pyridinyl)sulfanyl]benzimidazole
SMILESO=[N+]([O-])c1cccnc1Sc1nc2ccccc2n1C(F)F
InChIInChI=1S/C13H8F2N4O2S/c14-12(15)18-9-5-2-1-4-8(9)17-13(18)22-11-10(19(20)21)6-3-7-16-11/h1-7,12H
InChIKeyGJQLNVLIFOWYPM-UHFFFAOYSA-N
XLogP3.89
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-(2-methylphenyl)-2-[(3-nitro-2-pyridinyl)sulfanyl]quinazolin-4-one
CID 4877135
methyl 2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-5-nitrobenzoate
CID 36602557
3-[(3-nitro-2-pyridinyl)sulfanyl]-1H-indole
CID 12542674
4-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-[1]benzofuro[3,2-d]pyrimidine
CID 31257930
3-nitro-2-[(3-nitro-2-pyridinyl)trisulfanyl]pyridine
CID 18670954
2-(4-methoxyphenyl)sulfanyl-3-nitropyridine
CID 10563412
2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitropyridine
CID 15141760
1-(difluoromethyl)-2-[(5-methyl-2-nitrophenoxy)methyl]benzimidazole
CID 24630067
[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methylsulfanyl-3-nitrobenzoate
CID 16963011
3-chloro-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-oxadiazole
CID 14182087
5-[(3-nitro-2-pyridinyl)sulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 2765811
5-(4-fluorophenyl)-3-methyl-2-[(3-nitro-2-pyridinyl)sulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 4880729

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-2-[(3-nitro-2-pyridinyl)sulfanyl]benzimidazole?
The IUPAC name of 1-(difluoromethyl)-2-[(3-nitro-2-pyridinyl)sulfanyl]benzimidazole (CID 17484012) is 1-(difluoromethyl)-2-[(3-nitro-2-pyridinyl)sulfanyl]benzimidazole.
What is the SMILES notation for 1-(difluoromethyl)-2-[(3-nitro-2-pyridinyl)sulfanyl]benzimidazole?
The canonical SMILES for 1-(difluoromethyl)-2-[(3-nitro-2-pyridinyl)sulfanyl]benzimidazole is O=[N+]([O-])c1cccnc1Sc1nc2ccccc2n1C(F)F.
What is the InChIKey of 1-(difluoromethyl)-2-[(3-nitro-2-pyridinyl)sulfanyl]benzimidazole?
The InChIKey is GJQLNVLIFOWYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N4O2S/c14-12(15)18-9-5-2-1-4-8(9)17-13(18)22-11-10(19(20)21)6-3-7-16-11/h1-7,12H.
What are the key properties of 1-(difluoromethyl)-2-[(3-nitro-2-pyridinyl)sulfanyl]benzimidazole?
1-(difluoromethyl)-2-[(3-nitro-2-pyridinyl)sulfanyl]benzimidazole has a molecular weight of 322.30 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-2-[(3-nitro-2-pyridinyl)sulfanyl]benzimidazole is sourced from PubChem (CID 17484012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).