1-(4-fluorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C17H12F2N2OS3 — CID 1272991

IUPAC1-(4-fluorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(SCc2ccc(F)cc2)s1)c1ccc(F)cc1
InChIInChI=1S/C17H12F2N2OS3/c18-13-5-1-11(2-6-13)9-23-16-20-21-17(25-16)24-10-15(22)12-3-7-14(19)8-4-12/h1-8H,9-10H2
InChIKeyWJQALPFTOSYXCM-UHFFFAOYSA-N
MW394.49 g/mol
LogP5.08
Rot. Bonds7

About 1-(4-fluorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-(4-fluorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 1272991) has the molecular formula C17H12F2N2OS3 and a molecular weight of 394.49 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID1272991
Molecular FormulaC17H12F2N2OS3
Molecular Weight394.49 g/mol
Exact Mass394.01
IUPAC Name1-(4-fluorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(SCc2ccc(F)cc2)s1)c1ccc(F)cc1
InChIInChI=1S/C17H12F2N2OS3/c18-13-5-1-11(2-6-13)9-23-16-20-21-17(25-16)24-10-15(22)12-3-7-14(19)8-4-12/h1-8H,9-10H2
InChIKeyWJQALPFTOSYXCM-UHFFFAOYSA-N
XLogP5.08
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.49
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4-fluorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone with MolForge

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Related Compounds

4,4'-[1,3,4-Thiadiazole-2,5-diylbis(thio)]bis[1-(4-fluorophenyl)-1-butanone]
CID 2229707
4-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one
CID 2522294
2-({5-[(2-Oxo-2-phenylethyl)sulfanyl]-1,3,4-thiadiazol-2-yl}sulfanyl)-1-phenylethan-1-one
CID 1241590
Cyto3B5
CID 2806059
1-(4-Fluorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 723651
S-[5-(4-methylbenzoyl)sulfanyl-1,3,4-thiadiazol-2-yl] 4-methylbenzenecarbothioate
CID 44330236
2-(5-Amino-[1,3,4]thiadiazol-2-ylsulfanyl)-1-biphenyl-4-yl-ethanone
CID 602369
2,2'-(1,3,4-Thiadiazole-2,5-diyldisulfanediyl)bis[1-(biphenyl-4-yl)ethanone]
CID 3116869
1-(4-Chlorophenyl)-2-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4252046
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
CID 723662
1-(4-Bromophenyl)-2-[(5-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-1,3,4-thiadiazol-2-YL)sulfanyl]ethanone
CID 3129196
1-(3-Fluorophenyl)-2-[[5-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 102584985

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 1272991) is 1-(4-fluorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is O=C(CSc1nnc(SCc2ccc(F)cc2)s1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is WJQALPFTOSYXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2OS3/c18-13-5-1-11(2-6-13)9-23-16-20-21-17(25-16)24-10-15(22)12-3-7-14(19)8-4-12/h1-8H,9-10H2.
What are the key properties of 1-(4-fluorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-(4-fluorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 394.49 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 1272991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).