methyl 2-[(4-fluorophenyl)methylsulfanyl]-3-methylbenzimidazole-5-carboxylate

C17H15FN2O2S — CID 20886943

IUPACmethyl 2-[(4-fluorophenyl)methylsulfanyl]-3-methylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(SCc3ccc(F)cc3)n(C)c2c1
InChIInChI=1S/C17H15FN2O2S/c1-20-15-9-12(16(21)22-2)5-8-14(15)19-17(20)23-10-11-3-6-13(18)7-4-11/h3-9H,10H2,1-2H3
InChIKeyDBAHMOXDWDPHII-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.79
Rot. Bonds4

About methyl 2-[(4-fluorophenyl)methylsulfanyl]-3-methylbenzimidazole-5-carboxylate

methyl 2-[(4-fluorophenyl)methylsulfanyl]-3-methylbenzimidazole-5-carboxylate (PubChem CID 20886943) has the molecular formula C17H15FN2O2S and a molecular weight of 330.38 g/mol. Its IUPAC name is methyl 2-[(4-fluorophenyl)methylsulfanyl]-3-methylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-fluorophenyl)methylsulfanyl]-3-methylbenzimidazole-5-carboxylate
PubChem CID20886943
Molecular FormulaC17H15FN2O2S
Molecular Weight330.38 g/mol
Exact Mass330.08
IUPAC Namemethyl 2-[(4-fluorophenyl)methylsulfanyl]-3-methylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(SCc3ccc(F)cc3)n(C)c2c1
InChIInChI=1S/C17H15FN2O2S/c1-20-15-9-12(16(21)22-2)5-8-14(15)19-17(20)23-10-11-3-6-13(18)7-4-11/h3-9H,10H2,1-2H3
InChIKeyDBAHMOXDWDPHII-UHFFFAOYSA-N
XLogP3.79
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(4-fluorophenyl)methylsulfanyl]-3-methylbenzimidazole-5-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-fluorophenyl)methylsulfanyl]-3-methylbenzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[(4-fluorophenyl)methylsulfanyl]-3-methylbenzimidazole-5-carboxylate (CID 20886943) is methyl 2-[(4-fluorophenyl)methylsulfanyl]-3-methylbenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(4-fluorophenyl)methylsulfanyl]-3-methylbenzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[(4-fluorophenyl)methylsulfanyl]-3-methylbenzimidazole-5-carboxylate is COC(=O)c1ccc2nc(SCc3ccc(F)cc3)n(C)c2c1.
What is the InChIKey of methyl 2-[(4-fluorophenyl)methylsulfanyl]-3-methylbenzimidazole-5-carboxylate?
The InChIKey is DBAHMOXDWDPHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O2S/c1-20-15-9-12(16(21)22-2)5-8-14(15)19-17(20)23-10-11-3-6-13(18)7-4-11/h3-9H,10H2,1-2H3.
What are the key properties of methyl 2-[(4-fluorophenyl)methylsulfanyl]-3-methylbenzimidazole-5-carboxylate?
methyl 2-[(4-fluorophenyl)methylsulfanyl]-3-methylbenzimidazole-5-carboxylate has a molecular weight of 330.38 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-fluorophenyl)methylsulfanyl]-3-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 20886943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).