ethyl 2-[2-[(3-fluorophenyl)methylsulfanyl]-4,5-diphenylimidazol-1-yl]acetate

C26H23FN2O2S — CID 4265892

IUPACethyl 2-[2-[(3-fluorophenyl)methylsulfanyl]-4,5-diphenylimidazol-1-yl]acetate
SMILESCCOC(=O)Cn1c(SCc2cccc(F)c2)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C26H23FN2O2S/c1-2-31-23(30)17-29-25(21-13-7-4-8-14-21)24(20-11-5-3-6-12-20)28-26(29)32-18-19-10-9-15-22(27)16-19/h3-16H,2,17-18H2,1H3
InChIKeyMQVWHJBACWRVQL-UHFFFAOYSA-N
MW446.55 g/mol
LogP6.21
Rot. Bonds8

About ethyl 2-[2-[(3-fluorophenyl)methylsulfanyl]-4,5-diphenylimidazol-1-yl]acetate

ethyl 2-[2-[(3-fluorophenyl)methylsulfanyl]-4,5-diphenylimidazol-1-yl]acetate (PubChem CID 4265892) has the molecular formula C26H23FN2O2S and a molecular weight of 446.55 g/mol. Its IUPAC name is ethyl 2-[2-[(3-fluorophenyl)methylsulfanyl]-4,5-diphenylimidazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(3-fluorophenyl)methylsulfanyl]-4,5-diphenylimidazol-1-yl]acetate
PubChem CID4265892
Molecular FormulaC26H23FN2O2S
Molecular Weight446.55 g/mol
Exact Mass446.15
IUPAC Nameethyl 2-[2-[(3-fluorophenyl)methylsulfanyl]-4,5-diphenylimidazol-1-yl]acetate
SMILESCCOC(=O)Cn1c(SCc2cccc(F)c2)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C26H23FN2O2S/c1-2-31-23(30)17-29-25(21-13-7-4-8-14-21)24(20-11-5-3-6-12-20)28-26(29)32-18-19-10-9-15-22(27)16-19/h3-16H,2,17-18H2,1H3
InChIKeyMQVWHJBACWRVQL-UHFFFAOYSA-N
XLogP6.21
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-fluorophenyl)methylsulfanyl]-4,5-diphenyl-1-prop-2-enylimidazole
CID 3843457
ethyl 2-[(3-fluorophenyl)methylsulfanyl]benzimidazole-1-carboxylate
CID 3643648
2-benzylsulfanyl-4,5-diphenyl-1-propylimidazole
CID 3323531
2-[(4-fluorophenyl)methylsulfanyl]-4,5-diphenyl-1-propylimidazole
CID 3798862
ethyl 2-[2-(furan-2-yl)-4,5-diphenylimidazol-1-yl]acetate
CID 2816996
ethyl 2-[2-(1,3-benzodioxol-5-yl)-4,5-diphenylimidazol-1-yl]acetate
CID 3271634
ethyl 2-[2-[(2,6-dichlorophenyl)methylsulfonyl]-4,5-diphenylimidazol-1-yl]acetate
CID 4314290
3-[(3-fluorophenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole
CID 126093238
ethyl 2-(2-benzylsulfanylimidazol-1-yl)acetate
CID 122714791
ethyl 2-(4,5-diphenyltriazol-2-yl)acetate
CID 59363121
ethyl 2-[(3-fluorophenyl)methylsulfanyl]-1-(pyridin-2-ylmethyl)benzimidazole-5-carboxylate
CID 46101416
ethyl 7-(2-methyl-4,5-diphenylimidazol-1-yl)heptanoate
CID 59926126

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(3-fluorophenyl)methylsulfanyl]-4,5-diphenylimidazol-1-yl]acetate?
The IUPAC name of ethyl 2-[2-[(3-fluorophenyl)methylsulfanyl]-4,5-diphenylimidazol-1-yl]acetate (CID 4265892) is ethyl 2-[2-[(3-fluorophenyl)methylsulfanyl]-4,5-diphenylimidazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(3-fluorophenyl)methylsulfanyl]-4,5-diphenylimidazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(3-fluorophenyl)methylsulfanyl]-4,5-diphenylimidazol-1-yl]acetate is CCOC(=O)Cn1c(SCc2cccc(F)c2)nc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of ethyl 2-[2-[(3-fluorophenyl)methylsulfanyl]-4,5-diphenylimidazol-1-yl]acetate?
The InChIKey is MQVWHJBACWRVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O2S/c1-2-31-23(30)17-29-25(21-13-7-4-8-14-21)24(20-11-5-3-6-12-20)28-26(29)32-18-19-10-9-15-22(27)16-19/h3-16H,2,17-18H2,1H3.
What are the key properties of ethyl 2-[2-[(3-fluorophenyl)methylsulfanyl]-4,5-diphenylimidazol-1-yl]acetate?
ethyl 2-[2-[(3-fluorophenyl)methylsulfanyl]-4,5-diphenylimidazol-1-yl]acetate has a molecular weight of 446.55 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(3-fluorophenyl)methylsulfanyl]-4,5-diphenylimidazol-1-yl]acetate is sourced from PubChem (CID 4265892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).