1-[5-(1H-benzimidazol-2-ylsulfanylmethyl)furan-2-yl]-2,2,2-trifluoroethanone

C14H9F3N2O2S — CID 2225945

IUPAC1-[5-(1H-benzimidazol-2-ylsulfanylmethyl)furan-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1ccc(CSc2nc3ccccc3[nH]2)o1)C(F)(F)F
InChIInChI=1S/C14H9F3N2O2S/c15-14(16,17)12(20)11-6-5-8(21-11)7-22-13-18-9-3-1-2-4-10(9)19-13/h1-6H,7H2,(H,18,19)
InChIKeyLJIAJZCOCKLBGW-UHFFFAOYSA-N
MW326.30 g/mol
LogP4.19
Rot. Bonds4

About 1-[5-(1H-benzimidazol-2-ylsulfanylmethyl)furan-2-yl]-2,2,2-trifluoroethanone

1-[5-(1H-benzimidazol-2-ylsulfanylmethyl)furan-2-yl]-2,2,2-trifluoroethanone (PubChem CID 2225945) has the molecular formula C14H9F3N2O2S and a molecular weight of 326.30 g/mol. Its IUPAC name is 1-[5-(1H-benzimidazol-2-ylsulfanylmethyl)furan-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[5-(1H-benzimidazol-2-ylsulfanylmethyl)furan-2-yl]-2,2,2-trifluoroethanone
PubChem CID2225945
Molecular FormulaC14H9F3N2O2S
Molecular Weight326.30 g/mol
Exact Mass326.03
IUPAC Name1-[5-(1H-benzimidazol-2-ylsulfanylmethyl)furan-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1ccc(CSc2nc3ccccc3[nH]2)o1)C(F)(F)F
InChIInChI=1S/C14H9F3N2O2S/c15-14(16,17)12(20)11-6-5-8(21-11)7-22-13-18-9-3-1-2-4-10(9)19-13/h1-6H,7H2,(H,18,19)
InChIKeyLJIAJZCOCKLBGW-UHFFFAOYSA-N
XLogP4.19
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-benzimidazole
CID 11822979
[4-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]methanol
CID 112630397
4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
CID 539647
4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylate
CID 7056112
2-(1H-benzimidazol-2-ylsulfanylmethyl)benzoic acid
CID 2484010
5-(1H-benzimidazol-2-ylsulfanyl)furan-2-carboxylic acid
CID 62206739
5-(1H-benzimidazol-2-ylsulfanyl)furan-2-carboxylic acid;ethane
CID 145098806
5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid
CID 28914610
N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-5-methylfuran-2-carbohydrazide
CID 29410900
2-(2-piperazin-1-ylethylsulfanyl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)
CID 22272817
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-phenylbenzohydrazide
CID 78774579
[4-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 40955887

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1H-benzimidazol-2-ylsulfanylmethyl)furan-2-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[5-(1H-benzimidazol-2-ylsulfanylmethyl)furan-2-yl]-2,2,2-trifluoroethanone (CID 2225945) is 1-[5-(1H-benzimidazol-2-ylsulfanylmethyl)furan-2-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[5-(1H-benzimidazol-2-ylsulfanylmethyl)furan-2-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[5-(1H-benzimidazol-2-ylsulfanylmethyl)furan-2-yl]-2,2,2-trifluoroethanone is O=C(c1ccc(CSc2nc3ccccc3[nH]2)o1)C(F)(F)F.
What is the InChIKey of 1-[5-(1H-benzimidazol-2-ylsulfanylmethyl)furan-2-yl]-2,2,2-trifluoroethanone?
The InChIKey is LJIAJZCOCKLBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O2S/c15-14(16,17)12(20)11-6-5-8(21-11)7-22-13-18-9-3-1-2-4-10(9)19-13/h1-6H,7H2,(H,18,19).
What are the key properties of 1-[5-(1H-benzimidazol-2-ylsulfanylmethyl)furan-2-yl]-2,2,2-trifluoroethanone?
1-[5-(1H-benzimidazol-2-ylsulfanylmethyl)furan-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 326.30 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1H-benzimidazol-2-ylsulfanylmethyl)furan-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 2225945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).