2-[(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-(4-fluorophenyl)ethanone

C17H14FN3OS2 — CID 110825478

IUPAC2-[(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-(4-fluorophenyl)ethanone
SMILESO=C(CNc1nc(SCc2ccccc2)ns1)c1ccc(F)cc1
InChIInChI=1S/C17H14FN3OS2/c18-14-8-6-13(7-9-14)15(22)10-19-16-20-17(21-24-16)23-11-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,20,21)
InChIKeyXVTUPJSRULRCOA-UHFFFAOYSA-N
MW359.45 g/mol
LogP4.26
Rot. Bonds7

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

2-[(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-(4-fluorophenyl)ethanone (PubChem CID 110825478) has the molecular formula C17H14FN3OS2 and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-[(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-(4-fluorophenyl)ethanone
PubChem CID110825478
Molecular FormulaC17H14FN3OS2
Molecular Weight359.45 g/mol
Exact Mass359.06
IUPAC Name2-[(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-(4-fluorophenyl)ethanone
SMILESO=C(CNc1nc(SCc2ccccc2)ns1)c1ccc(F)cc1
InChIInChI=1S/C17H14FN3OS2/c18-14-8-6-13(7-9-14)15(22)10-19-16-20-17(21-24-16)23-11-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,20,21)
InChIKeyXVTUPJSRULRCOA-UHFFFAOYSA-N
XLogP4.26
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-3-benzylsulfanyl-1,2,4-thiadiazol-5-amine
CID 110826182
1-(4-chlorophenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethanone
CID 110825355
N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-bromobenzamide
CID 2472346
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone
CID 110825257
1-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-(4-chlorophenyl)urea
CID 46249565
N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-methoxybenzamide
CID 25476563
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-(3-fluoro-4-methylphenyl)ethanone
CID 110830457
1-[(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoyl]piperidine-4-carboxylic acid
CID 122086950
(3S)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41308287
2-anilino-1-[4-(2-anilinoacetyl)phenyl]ethanone
CID 2749284
1-(4-fluorophenyl)-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethanone
CID 110825424
(2-benzylsulfanylphenyl)-(4-fluorophenyl)methanone
CID 151592012

Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-[(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-(4-fluorophenyl)ethanone (CID 110825478) is 2-[(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-[(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-[(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-(4-fluorophenyl)ethanone is O=C(CNc1nc(SCc2ccccc2)ns1)c1ccc(F)cc1.
What is the InChIKey of 2-[(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-(4-fluorophenyl)ethanone?
The InChIKey is XVTUPJSRULRCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3OS2/c18-14-8-6-13(7-9-14)15(22)10-19-16-20-17(21-24-16)23-11-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,20,21).
What are the key properties of 2-[(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-(4-fluorophenyl)ethanone?
2-[(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-(4-fluorophenyl)ethanone has a molecular weight of 359.45 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 110825478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).