[1,1,1-trifluoro-3-(1-phenylimidazol-2-yl)sulfanylpropan-2-yl] furan-2-carboxylate

C17H13F3N2O3S — CID 5192375

IUPAC[1,1,1-trifluoro-3-(1-phenylimidazol-2-yl)sulfanylpropan-2-yl] furan-2-carboxylate
SMILESO=C(OC(CSc1nccn1-c1ccccc1)C(F)(F)F)c1ccco1
InChIInChI=1S/C17H13F3N2O3S/c18-17(19,20)14(25-15(23)13-7-4-10-24-13)11-26-16-21-8-9-22(16)12-5-2-1-3-6-12/h1-10,14H,11H2
InChIKeyOAWHGVCVCWAIFL-UHFFFAOYSA-N
MW382.36 g/mol
LogP4.35
Rot. Bonds6

About [1,1,1-trifluoro-3-(1-phenylimidazol-2-yl)sulfanylpropan-2-yl] furan-2-carboxylate

[1,1,1-trifluoro-3-(1-phenylimidazol-2-yl)sulfanylpropan-2-yl] furan-2-carboxylate (PubChem CID 5192375) has the molecular formula C17H13F3N2O3S and a molecular weight of 382.36 g/mol. Its IUPAC name is [1,1,1-trifluoro-3-(1-phenylimidazol-2-yl)sulfanylpropan-2-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[1,1,1-trifluoro-3-(1-phenylimidazol-2-yl)sulfanylpropan-2-yl] furan-2-carboxylate
PubChem CID5192375
Molecular FormulaC17H13F3N2O3S
Molecular Weight382.36 g/mol
Exact Mass382.06
IUPAC Name[1,1,1-trifluoro-3-(1-phenylimidazol-2-yl)sulfanylpropan-2-yl] furan-2-carboxylate
SMILESO=C(OC(CSc1nccn1-c1ccccc1)C(F)(F)F)c1ccco1
InChIInChI=1S/C17H13F3N2O3S/c18-17(19,20)14(25-15(23)13-7-4-10-24-13)11-26-16-21-8-9-22(16)12-5-2-1-3-6-12/h1-10,14H,11H2
InChIKeyOAWHGVCVCWAIFL-UHFFFAOYSA-N
XLogP4.35
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1,1,1-trifluoro-3-(1-phenylimidazol-2-yl)sulfanylpropan-2-yl] furan-2-carboxylate?
The IUPAC name of [1,1,1-trifluoro-3-(1-phenylimidazol-2-yl)sulfanylpropan-2-yl] furan-2-carboxylate (CID 5192375) is [1,1,1-trifluoro-3-(1-phenylimidazol-2-yl)sulfanylpropan-2-yl] furan-2-carboxylate.
What is the SMILES notation for [1,1,1-trifluoro-3-(1-phenylimidazol-2-yl)sulfanylpropan-2-yl] furan-2-carboxylate?
The canonical SMILES for [1,1,1-trifluoro-3-(1-phenylimidazol-2-yl)sulfanylpropan-2-yl] furan-2-carboxylate is O=C(OC(CSc1nccn1-c1ccccc1)C(F)(F)F)c1ccco1.
What is the InChIKey of [1,1,1-trifluoro-3-(1-phenylimidazol-2-yl)sulfanylpropan-2-yl] furan-2-carboxylate?
The InChIKey is OAWHGVCVCWAIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O3S/c18-17(19,20)14(25-15(23)13-7-4-10-24-13)11-26-16-21-8-9-22(16)12-5-2-1-3-6-12/h1-10,14H,11H2.
What are the key properties of [1,1,1-trifluoro-3-(1-phenylimidazol-2-yl)sulfanylpropan-2-yl] furan-2-carboxylate?
[1,1,1-trifluoro-3-(1-phenylimidazol-2-yl)sulfanylpropan-2-yl] furan-2-carboxylate has a molecular weight of 382.36 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1-trifluoro-3-(1-phenylimidazol-2-yl)sulfanylpropan-2-yl] furan-2-carboxylate is sourced from PubChem (CID 5192375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).