1-(4-ethoxyphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone

C13H14N2O2S2 — CID 51889233

IUPAC1-(4-ethoxyphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILESCCOc1ccc(C(=O)CSc2nnc(C)s2)cc1
InChIInChI=1S/C13H14N2O2S2/c1-3-17-11-6-4-10(5-7-11)12(16)8-18-13-15-14-9(2)19-13/h4-7H,3,8H2,1-2H3
InChIKeyYNISIKLTXAHGAX-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.22
Rot. Bonds6

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

1-(4-ethoxyphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (PubChem CID 51889233) has the molecular formula C13H14N2O2S2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
PubChem CID51889233
Molecular FormulaC13H14N2O2S2
Molecular Weight294.40 g/mol
Exact Mass294.05
IUPAC Name1-(4-ethoxyphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILESCCOc1ccc(C(=O)CSc2nnc(C)s2)cc1
InChIInChI=1S/C13H14N2O2S2/c1-3-17-11-6-4-10(5-7-11)12(16)8-18-13-15-14-9(2)19-13/h4-7H,3,8H2,1-2H3
InChIKeyYNISIKLTXAHGAX-UHFFFAOYSA-N
XLogP3.22
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-tert-butylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 972503
1-(4-ethoxyphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4805146
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone
CID 8674753
1-[4-[2-hydroxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]phenyl]propan-1-one
CID 24661190
1-(4-ethoxyphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7797236
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-methyl-1,3,4-thiadiazole
CID 47096285
4-ethoxy-N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4135306
2-(4-chlorophenoxy)-N'-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]acetohydrazide
CID 2567469
1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 7820285
N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 12508301
4-ethoxy-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100763253
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
CID 84602735

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-ethoxyphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (CID 51889233) is 1-(4-ethoxyphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-ethoxyphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-ethoxyphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is CCOc1ccc(C(=O)CSc2nnc(C)s2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The InChIKey is YNISIKLTXAHGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S2/c1-3-17-11-6-4-10(5-7-11)12(16)8-18-13-15-14-9(2)19-13/h4-7H,3,8H2,1-2H3.
What are the key properties of 1-(4-ethoxyphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
1-(4-ethoxyphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 294.40 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 51889233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).