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

C20H21FN2O3S — CID 18589636

IUPAC[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]imidazol-4-yl]methanol
SMILESCOc1cc(CSc2ncc(CO)n2Cc2ccc(F)cc2)cc(OC)c1
InChIInChI=1S/C20H21FN2O3S/c1-25-18-7-15(8-19(9-18)26-2)13-27-20-22-10-17(12-24)23(20)11-14-3-5-16(21)6-4-14/h3-10,24H,11-13H2,1-2H3
InChIKeyIYSIWQVPGLLSSE-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.87
Rot. Bonds8

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

[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]imidazol-4-yl]methanol (PubChem CID 18589636) has the molecular formula C20H21FN2O3S and a molecular weight of 388.46 g/mol. Its IUPAC name is [2-[(3,5-dimethoxyphenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]imidazol-4-yl]methanol.

Molecular Properties

Compound Name[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]imidazol-4-yl]methanol
PubChem CID18589636
Molecular FormulaC20H21FN2O3S
Molecular Weight388.46 g/mol
Exact Mass388.13
IUPAC Name[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]imidazol-4-yl]methanol
SMILESCOc1cc(CSc2ncc(CO)n2Cc2ccc(F)cc2)cc(OC)c1
InChIInChI=1S/C20H21FN2O3S/c1-25-18-7-15(8-19(9-18)26-2)13-27-20-22-10-17(12-24)23(20)11-14-3-5-16(21)6-4-14/h3-10,24H,11-13H2,1-2H3
InChIKeyIYSIWQVPGLLSSE-UHFFFAOYSA-N
XLogP3.87
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethoxyphenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]imidazol-4-yl]methanol?
The IUPAC name of [2-[(3,5-dimethoxyphenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]imidazol-4-yl]methanol (CID 18589636) is [2-[(3,5-dimethoxyphenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]imidazol-4-yl]methanol.
What is the SMILES notation for [2-[(3,5-dimethoxyphenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]imidazol-4-yl]methanol?
The canonical SMILES for [2-[(3,5-dimethoxyphenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]imidazol-4-yl]methanol is COc1cc(CSc2ncc(CO)n2Cc2ccc(F)cc2)cc(OC)c1.
What is the InChIKey of [2-[(3,5-dimethoxyphenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]imidazol-4-yl]methanol?
The InChIKey is IYSIWQVPGLLSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3S/c1-25-18-7-15(8-19(9-18)26-2)13-27-20-22-10-17(12-24)23(20)11-14-3-5-16(21)6-4-14/h3-10,24H,11-13H2,1-2H3.
What are the key properties of [2-[(3,5-dimethoxyphenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]imidazol-4-yl]methanol?
[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]imidazol-4-yl]methanol has a molecular weight of 388.46 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dimethoxyphenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]imidazol-4-yl]methanol is sourced from PubChem (CID 18589636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).