5-chloro-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-1-(1-phenylethyl)benzimidazole

C22H15ClF3N3O2S — CID 4097169

IUPAC5-chloro-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-1-(1-phenylethyl)benzimidazole
SMILESCC(c1ccccc1)n1c(Sc2ccc([N+](=O)[O-])cc2C(F)(F)F)nc2cc(Cl)ccc21
InChIInChI=1S/C22H15ClF3N3O2S/c1-13(14-5-3-2-4-6-14)28-19-9-7-15(23)11-18(19)27-21(28)32-20-10-8-16(29(30)31)12-17(20)22(24,25)26/h2-13H,1H3
InChIKeyKGKNCVMIEYZJJX-UHFFFAOYSA-N
MW477.90 g/mol
LogP7.38
Rot. Bonds5

About 5-chloro-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-1-(1-phenylethyl)benzimidazole

5-chloro-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-1-(1-phenylethyl)benzimidazole (PubChem CID 4097169) has the molecular formula C22H15ClF3N3O2S and a molecular weight of 477.90 g/mol. Its IUPAC name is 5-chloro-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-1-(1-phenylethyl)benzimidazole.

Molecular Properties

Compound Name5-chloro-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-1-(1-phenylethyl)benzimidazole
PubChem CID4097169
Molecular FormulaC22H15ClF3N3O2S
Molecular Weight477.90 g/mol
Exact Mass477.05
IUPAC Name5-chloro-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-1-(1-phenylethyl)benzimidazole
SMILESCC(c1ccccc1)n1c(Sc2ccc([N+](=O)[O-])cc2C(F)(F)F)nc2cc(Cl)ccc21
InChIInChI=1S/C22H15ClF3N3O2S/c1-13(14-5-3-2-4-6-14)28-19-9-7-15(23)11-18(19)27-21(28)32-20-10-8-16(29(30)31)12-17(20)22(24,25)26/h2-13H,1H3
InChIKeyKGKNCVMIEYZJJX-UHFFFAOYSA-N
XLogP7.38
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.90
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-1-(1-phenylethyl)benzimidazole?
The IUPAC name of 5-chloro-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-1-(1-phenylethyl)benzimidazole (CID 4097169) is 5-chloro-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-1-(1-phenylethyl)benzimidazole.
What is the SMILES notation for 5-chloro-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-1-(1-phenylethyl)benzimidazole?
The canonical SMILES for 5-chloro-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-1-(1-phenylethyl)benzimidazole is CC(c1ccccc1)n1c(Sc2ccc([N+](=O)[O-])cc2C(F)(F)F)nc2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-1-(1-phenylethyl)benzimidazole?
The InChIKey is KGKNCVMIEYZJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N3O2S/c1-13(14-5-3-2-4-6-14)28-19-9-7-15(23)11-18(19)27-21(28)32-20-10-8-16(29(30)31)12-17(20)22(24,25)26/h2-13H,1H3.
What are the key properties of 5-chloro-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-1-(1-phenylethyl)benzimidazole?
5-chloro-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-1-(1-phenylethyl)benzimidazole has a molecular weight of 477.90 g/mol, XLogP of 7.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-nitro-2-(trifluoromethyl)phenyl]sulfanyl-1-(1-phenylethyl)benzimidazole is sourced from PubChem (CID 4097169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).