ethyl 3-(4-fluorophenyl)-2-(pyridin-4-ylmethylsulfanyl)imidazole-4-carboxylate

C18H16FN3O2S — CID 71137014

IUPACethyl 3-(4-fluorophenyl)-2-(pyridin-4-ylmethylsulfanyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1cnc(SCc2ccncc2)n1-c1ccc(F)cc1
InChIInChI=1S/C18H16FN3O2S/c1-2-24-17(23)16-11-21-18(25-12-13-7-9-20-10-8-13)22(16)15-5-3-14(19)4-6-15/h3-11H,2,12H2,1H3
InChIKeyZYTKWHKMQPFSMJ-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.88
Rot. Bonds6

About ethyl 3-(4-fluorophenyl)-2-(pyridin-4-ylmethylsulfanyl)imidazole-4-carboxylate

ethyl 3-(4-fluorophenyl)-2-(pyridin-4-ylmethylsulfanyl)imidazole-4-carboxylate (PubChem CID 71137014) has the molecular formula C18H16FN3O2S and a molecular weight of 357.41 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-2-(pyridin-4-ylmethylsulfanyl)imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-2-(pyridin-4-ylmethylsulfanyl)imidazole-4-carboxylate
PubChem CID71137014
Molecular FormulaC18H16FN3O2S
Molecular Weight357.41 g/mol
Exact Mass357.09
IUPAC Nameethyl 3-(4-fluorophenyl)-2-(pyridin-4-ylmethylsulfanyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1cnc(SCc2ccncc2)n1-c1ccc(F)cc1
InChIInChI=1S/C18H16FN3O2S/c1-2-24-17(23)16-11-21-18(25-12-13-7-9-20-10-8-13)22(16)15-5-3-14(19)4-6-15/h3-11H,2,12H2,1H3
InChIKeyZYTKWHKMQPFSMJ-UHFFFAOYSA-N
XLogP3.88
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-2-(pyridin-4-ylmethylsulfanyl)imidazole-4-carboxylate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-2-(pyridin-4-ylmethylsulfanyl)imidazole-4-carboxylate (CID 71137014) is ethyl 3-(4-fluorophenyl)-2-(pyridin-4-ylmethylsulfanyl)imidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-2-(pyridin-4-ylmethylsulfanyl)imidazole-4-carboxylate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-2-(pyridin-4-ylmethylsulfanyl)imidazole-4-carboxylate is CCOC(=O)c1cnc(SCc2ccncc2)n1-c1ccc(F)cc1.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-2-(pyridin-4-ylmethylsulfanyl)imidazole-4-carboxylate?
The InChIKey is ZYTKWHKMQPFSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2S/c1-2-24-17(23)16-11-21-18(25-12-13-7-9-20-10-8-13)22(16)15-5-3-14(19)4-6-15/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 3-(4-fluorophenyl)-2-(pyridin-4-ylmethylsulfanyl)imidazole-4-carboxylate?
ethyl 3-(4-fluorophenyl)-2-(pyridin-4-ylmethylsulfanyl)imidazole-4-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-2-(pyridin-4-ylmethylsulfanyl)imidazole-4-carboxylate is sourced from PubChem (CID 71137014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).