[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methylsulfanyl-3-nitrobenzoate

C17H13F2N3O4S — CID 16963011

IUPAC[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)OCc2nc3ccccc3n2C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13F2N3O4S/c1-27-14-7-6-10(8-13(14)22(24)25)16(23)26-9-15-20-11-4-2-3-5-12(11)21(15)17(18)19/h2-8,17H,9H2,1H3
InChIKeyPUKJNIPWILIJLH-UHFFFAOYSA-N
MW393.37 g/mol
LogP4.42
Rot. Bonds6

About [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methylsulfanyl-3-nitrobenzoate

[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methylsulfanyl-3-nitrobenzoate (PubChem CID 16963011) has the molecular formula C17H13F2N3O4S and a molecular weight of 393.37 g/mol. Its IUPAC name is [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methylsulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Name[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methylsulfanyl-3-nitrobenzoate
PubChem CID16963011
Molecular FormulaC17H13F2N3O4S
Molecular Weight393.37 g/mol
Exact Mass393.06
IUPAC Name[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)OCc2nc3ccccc3n2C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13F2N3O4S/c1-27-14-7-6-10(8-13(14)22(24)25)16(23)26-9-15-20-11-4-2-3-5-12(11)21(15)17(18)19/h2-8,17H,9H2,1H3
InChIKeyPUKJNIPWILIJLH-UHFFFAOYSA-N
XLogP4.42
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methylsulfanyl-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 1-ethyl-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]benzimidazole-5-carboxylate
CID 4838255
Ethyl 1-(2-hydroxyethyl)-2-(4-nitrophenyl)benzimidazole-5-carboxylate
CID 73333803
Ethyl 1-(2-methoxyethyl)-2-[({3-[(trifluoromethyl)sulfanyl]phenyl}methyl)sulfanyl]-1H-1,3-benzodiazole-5-carboxylate
CID 46101704
Ethyl 1-(2-methoxyethyl)-2-[({2-[(trifluoromethyl)sulfanyl]phenyl}methyl)sulfanyl]-1H-1,3-benzodiazole-5-carboxylate
CID 46101754
(1Z)-N'-{[(3-nitrophenyl)carbonyl]oxy}-2-[2-(trifluoromethyl)-1H-benzimidazol-1-yl]ethanimidamide
CID 19615415
[(E)-[1-amino-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethylidene]amino] 3-nitrobenzoate
CID 51525251
Ethyl 3-[2-(methoxymethyl)-5-(trifluoromethyl)benzimidazol-1-yl]benzoate
CID 58517030
[1-(Difluoromethyl)benzimidazol-2-yl]methyl 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 16610079
[1-(Difluoromethyl)benzimidazol-2-yl]methyl 2-methyl-5-methylsulfonylbenzoate
CID 16610081
[1-(Difluoromethyl)benzimidazol-2-yl]methyl 4-fluorobenzoate
CID 16610084
[1-(Difluoromethyl)benzimidazol-2-yl]methyl 2,4-difluorobenzoate
CID 16610103
methyl 4-[(E)-3-[[1-(difluoromethyl)benzimidazol-2-yl]methoxy]-3-oxoprop-1-enyl]benzoate
CID 16610126

Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methylsulfanyl-3-nitrobenzoate?
The IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methylsulfanyl-3-nitrobenzoate (CID 16963011) is [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methylsulfanyl-3-nitrobenzoate.
What is the SMILES notation for [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methylsulfanyl-3-nitrobenzoate?
The canonical SMILES for [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methylsulfanyl-3-nitrobenzoate is CSc1ccc(C(=O)OCc2nc3ccccc3n2C(F)F)cc1[N+](=O)[O-].
What is the InChIKey of [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methylsulfanyl-3-nitrobenzoate?
The InChIKey is PUKJNIPWILIJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O4S/c1-27-14-7-6-10(8-13(14)22(24)25)16(23)26-9-15-20-11-4-2-3-5-12(11)21(15)17(18)19/h2-8,17H,9H2,1H3.
What are the key properties of [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methylsulfanyl-3-nitrobenzoate?
[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methylsulfanyl-3-nitrobenzoate has a molecular weight of 393.37 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methylsulfanyl-3-nitrobenzoate is sourced from PubChem (CID 16963011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).