2-[(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone

C18H14N2O2S3 — CID 1241590

IUPAC2-[(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
SMILESO=C(CSc1nnc(SCC(=O)c2ccccc2)s1)c1ccccc1
InChIInChI=1S/C18H14N2O2S3/c21-15(13-7-3-1-4-8-13)11-23-17-19-20-18(25-17)24-12-16(22)14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyUZTQRNJUQWEWSX-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.49
Rot. Bonds8

About 2-[(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone

2-[(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone (PubChem CID 1241590) has the molecular formula C18H14N2O2S3 and a molecular weight of 386.52 g/mol. Its IUPAC name is 2-[(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
PubChem CID1241590
Molecular FormulaC18H14N2O2S3
Molecular Weight386.52 g/mol
Exact Mass386.02
IUPAC Name2-[(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
SMILESO=C(CSc1nnc(SCC(=O)c2ccccc2)s1)c1ccccc1
InChIInChI=1S/C18H14N2O2S3/c21-15(13-7-3-1-4-8-13)11-23-17-19-20-18(25-17)24-12-16(22)14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKeyUZTQRNJUQWEWSX-UHFFFAOYSA-N
XLogP4.49
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-Methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 723650
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-phenylbutan-1-one
CID 2441871
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-ylsulfanyl)-1-phenylethanone
CID 673933
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 2-[(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone (CID 1241590) is 2-[(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone is O=C(CSc1nnc(SCC(=O)c2ccccc2)s1)c1ccccc1.
What is the InChIKey of 2-[(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone?
The InChIKey is UZTQRNJUQWEWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2S3/c21-15(13-7-3-1-4-8-13)11-23-17-19-20-18(25-17)24-12-16(22)14-9-5-2-6-10-14/h1-10H,11-12H2.
What are the key properties of 2-[(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone?
2-[(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone has a molecular weight of 386.52 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone is sourced from PubChem (CID 1241590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).