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

C11H9FN2OS3 — CID 115280290

IUPAC1-[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanone
SMILESCSc1nnc(Sc2ccc(F)cc2C(C)=O)s1
InChIInChI=1S/C11H9FN2OS3/c1-6(15)8-5-7(12)3-4-9(8)17-11-14-13-10(16-2)18-11/h3-5H,1-2H3
InChIKeyCMSZPNWRRQYDEQ-UHFFFAOYSA-N
MW300.41 g/mol
LogP3.75
Rot. Bonds4

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

1-[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanone (PubChem CID 115280290) has the molecular formula C11H9FN2OS3 and a molecular weight of 300.41 g/mol. Its IUPAC name is 1-[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanone
PubChem CID115280290
Molecular FormulaC11H9FN2OS3
Molecular Weight300.41 g/mol
Exact Mass299.99
IUPAC Name1-[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanone
SMILESCSc1nnc(Sc2ccc(F)cc2C(C)=O)s1
InChIInChI=1S/C11H9FN2OS3/c1-6(15)8-5-7(12)3-4-9(8)17-11-14-13-10(16-2)18-11/h3-5H,1-2H3
InChIKeyCMSZPNWRRQYDEQ-UHFFFAOYSA-N
XLogP3.75
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1S)-1-[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanol
CID 113298870
1-[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethanone
CID 60726430
N-[[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]-2-methylpropan-2-amine
CID 115383921
1-[5-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanone
CID 60678710
1-[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanone
CID 60710607
4-amino-N-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzamide
CID 115382787
(2S)-N-(2,5-difluorophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8888578
4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid
CID 115383761
N-[[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine
CID 63807872
1-[5-fluoro-2-(2-methylbutylsulfanyl)phenyl]ethanone
CID 107750480
4-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzenecarboximidamide
CID 113298641
[2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-5-fluorophenyl]methanol
CID 63814008

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanone?
The IUPAC name of 1-[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanone (CID 115280290) is 1-[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanone.
What is the SMILES notation for 1-[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanone?
The canonical SMILES for 1-[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanone is CSc1nnc(Sc2ccc(F)cc2C(C)=O)s1.
What is the InChIKey of 1-[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanone?
The InChIKey is CMSZPNWRRQYDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2OS3/c1-6(15)8-5-7(12)3-4-9(8)17-11-14-13-10(16-2)18-11/h3-5H,1-2H3.
What are the key properties of 1-[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanone?
1-[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanone has a molecular weight of 300.41 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanone is sourced from PubChem (CID 115280290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).