methyl 3-[[1-(3-fluorophenyl)imidazol-2-yl]sulfanylmethyl]furan-2-carboxylate

C16H13FN2O3S — CID 30001575

IUPACmethyl 3-[[1-(3-fluorophenyl)imidazol-2-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CSc1nccn1-c1cccc(F)c1
InChIInChI=1S/C16H13FN2O3S/c1-21-15(20)14-11(5-8-22-14)10-23-16-18-6-7-19(16)13-4-2-3-12(17)9-13/h2-9H,10H2,1H3
InChIKeyBRQVJTGDDYBUES-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.68
Rot. Bonds5

About methyl 3-[[1-(3-fluorophenyl)imidazol-2-yl]sulfanylmethyl]furan-2-carboxylate

methyl 3-[[1-(3-fluorophenyl)imidazol-2-yl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 30001575) has the molecular formula C16H13FN2O3S and a molecular weight of 332.36 g/mol. Its IUPAC name is methyl 3-[[1-(3-fluorophenyl)imidazol-2-yl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[1-(3-fluorophenyl)imidazol-2-yl]sulfanylmethyl]furan-2-carboxylate
PubChem CID30001575
Molecular FormulaC16H13FN2O3S
Molecular Weight332.36 g/mol
Exact Mass332.06
IUPAC Namemethyl 3-[[1-(3-fluorophenyl)imidazol-2-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CSc1nccn1-c1cccc(F)c1
InChIInChI=1S/C16H13FN2O3S/c1-21-15(20)14-11(5-8-22-14)10-23-16-18-6-7-19(16)13-4-2-3-12(17)9-13/h2-9H,10H2,1H3
InChIKeyBRQVJTGDDYBUES-UHFFFAOYSA-N
XLogP3.68
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(3-fluorophenyl)imidazol-2-yl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[[1-(3-fluorophenyl)imidazol-2-yl]sulfanylmethyl]furan-2-carboxylate (CID 30001575) is methyl 3-[[1-(3-fluorophenyl)imidazol-2-yl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[[1-(3-fluorophenyl)imidazol-2-yl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[[1-(3-fluorophenyl)imidazol-2-yl]sulfanylmethyl]furan-2-carboxylate is COC(=O)c1occc1CSc1nccn1-c1cccc(F)c1.
What is the InChIKey of methyl 3-[[1-(3-fluorophenyl)imidazol-2-yl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is BRQVJTGDDYBUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O3S/c1-21-15(20)14-11(5-8-22-14)10-23-16-18-6-7-19(16)13-4-2-3-12(17)9-13/h2-9H,10H2,1H3.
What are the key properties of methyl 3-[[1-(3-fluorophenyl)imidazol-2-yl]sulfanylmethyl]furan-2-carboxylate?
methyl 3-[[1-(3-fluorophenyl)imidazol-2-yl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 332.36 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(3-fluorophenyl)imidazol-2-yl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 30001575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).