[2-[(2,5-dimethylphenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]imidazol-4-yl]methanol

C20H21FN2OS — CID 18589634

IUPAC[2-[(2,5-dimethylphenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]imidazol-4-yl]methanol
SMILESCc1ccc(C)c(CSc2ncc(CO)n2Cc2ccc(F)cc2)c1
InChIInChI=1S/C20H21FN2OS/c1-14-3-4-15(2)17(9-14)13-25-20-22-10-19(12-24)23(20)11-16-5-7-18(21)8-6-16/h3-10,24H,11-13H2,1-2H3
InChIKeyBETPYNYTDPFRPY-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.47
Rot. Bonds6

About [2-[(2,5-dimethylphenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]imidazol-4-yl]methanol

[2-[(2,5-dimethylphenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]imidazol-4-yl]methanol (PubChem CID 18589634) has the molecular formula C20H21FN2OS and a molecular weight of 356.47 g/mol. Its IUPAC name is [2-[(2,5-dimethylphenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]imidazol-4-yl]methanol.

Molecular Properties

Compound Name[2-[(2,5-dimethylphenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]imidazol-4-yl]methanol
PubChem CID18589634
Molecular FormulaC20H21FN2OS
Molecular Weight356.47 g/mol
Exact Mass356.14
IUPAC Name[2-[(2,5-dimethylphenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]imidazol-4-yl]methanol
SMILESCc1ccc(C)c(CSc2ncc(CO)n2Cc2ccc(F)cc2)c1
InChIInChI=1S/C20H21FN2OS/c1-14-3-4-15(2)17(9-14)13-25-20-22-10-19(12-24)23(20)11-16-5-7-18(21)8-6-16/h3-10,24H,11-13H2,1-2H3
InChIKeyBETPYNYTDPFRPY-UHFFFAOYSA-N
XLogP4.47
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(2,5-dimethylphenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]imidazol-4-yl]methanol?
The IUPAC name of [2-[(2,5-dimethylphenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]imidazol-4-yl]methanol (CID 18589634) is [2-[(2,5-dimethylphenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]imidazol-4-yl]methanol.
What is the SMILES notation for [2-[(2,5-dimethylphenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]imidazol-4-yl]methanol?
The canonical SMILES for [2-[(2,5-dimethylphenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]imidazol-4-yl]methanol is Cc1ccc(C)c(CSc2ncc(CO)n2Cc2ccc(F)cc2)c1.
What is the InChIKey of [2-[(2,5-dimethylphenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]imidazol-4-yl]methanol?
The InChIKey is BETPYNYTDPFRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2OS/c1-14-3-4-15(2)17(9-14)13-25-20-22-10-19(12-24)23(20)11-16-5-7-18(21)8-6-16/h3-10,24H,11-13H2,1-2H3.
What are the key properties of [2-[(2,5-dimethylphenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]imidazol-4-yl]methanol?
[2-[(2,5-dimethylphenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]imidazol-4-yl]methanol has a molecular weight of 356.47 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,5-dimethylphenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]imidazol-4-yl]methanol is sourced from PubChem (CID 18589634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).