methyl 2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-5-nitrobenzoate

C16H11F2N3O4S — CID 36602557

IUPACmethyl 2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1Sc1nc2ccccc2n1C(F)F
InChIInChI=1S/C16H11F2N3O4S/c1-25-14(22)10-8-9(21(23)24)6-7-13(10)26-16-19-11-4-2-3-5-12(11)20(16)15(17)18/h2-8,15H,1H3
InChIKeyASAJXPPRLCSDCG-UHFFFAOYSA-N
MW379.34 g/mol
LogP4.28
Rot. Bonds5

About methyl 2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-5-nitrobenzoate

methyl 2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-5-nitrobenzoate (PubChem CID 36602557) has the molecular formula C16H11F2N3O4S and a molecular weight of 379.34 g/mol. Its IUPAC name is methyl 2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-5-nitrobenzoate
PubChem CID36602557
Molecular FormulaC16H11F2N3O4S
Molecular Weight379.34 g/mol
Exact Mass379.04
IUPAC Namemethyl 2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1Sc1nc2ccccc2n1C(F)F
InChIInChI=1S/C16H11F2N3O4S/c1-25-14(22)10-8-9(21(23)24)6-7-13(10)26-16-19-11-4-2-3-5-12(11)20(16)15(17)18/h2-8,15H,1H3
InChIKeyASAJXPPRLCSDCG-UHFFFAOYSA-N
XLogP4.28
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 54.28
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'}

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Related Compounds

methyl 2-[1-(2-formamidoethyl)tetrazol-5-yl]sulfanyl-5-nitrobenzoate
CID 170761487
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate
CID 55943376
1-(difluoromethyl)-2-[(3-nitro-2-pyridinyl)sulfanyl]benzimidazole
CID 17484012
methyl 2-(4-cyanophenyl)sulfanyl-5-nitrobenzoate
CID 91878202
2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-methylacetamide
CID 33245985
[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methylsulfanyl-3-nitrobenzoate
CID 16963011
methyl 4,5-dimethoxy-2-[[2-(1-methyltetrazol-5-yl)sulfanyl-5-nitrobenzoyl]amino]benzoate
CID 4843599
methyl 5-iodo-2-(4-nitrophenyl)sulfanylbenzoate
CID 91877768
N-[2-[1-(difluoromethyl)benzimidazol-2-yl]propyl]-2,4-dinitroaniline
CID 42926931
5-chloro-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-1-(1-phenylethyl)benzimidazole
CID 4097169
2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-1-(2,5-dimethoxyphenyl)ethanone
CID 39006163
2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 51261747

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-5-nitrobenzoate?
The IUPAC name of methyl 2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-5-nitrobenzoate (CID 36602557) is methyl 2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-5-nitrobenzoate.
What is the SMILES notation for methyl 2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-5-nitrobenzoate?
The canonical SMILES for methyl 2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])ccc1Sc1nc2ccccc2n1C(F)F.
What is the InChIKey of methyl 2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-5-nitrobenzoate?
The InChIKey is ASAJXPPRLCSDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N3O4S/c1-25-14(22)10-8-9(21(23)24)6-7-13(10)26-16-19-11-4-2-3-5-12(11)20(16)15(17)18/h2-8,15H,1H3.
What are the key properties of methyl 2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-5-nitrobenzoate?
methyl 2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-5-nitrobenzoate has a molecular weight of 379.34 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-5-nitrobenzoate is sourced from PubChem (CID 36602557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).