benzyl 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetate

C18H16N2O3S2 — CID 18554702

IUPACbenzyl 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetate
SMILESCOc1ccc(-c2nsc(SCC(=O)OCc3ccccc3)n2)cc1
InChIInChI=1S/C18H16N2O3S2/c1-22-15-9-7-14(8-10-15)17-19-18(25-20-17)24-12-16(21)23-11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
InChIKeyRUEIALGHIQZECI-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.05
Rot. Bonds7

About benzyl 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetate

benzyl 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetate (PubChem CID 18554702) has the molecular formula C18H16N2O3S2 and a molecular weight of 372.47 g/mol. Its IUPAC name is benzyl 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetate
PubChem CID18554702
Molecular FormulaC18H16N2O3S2
Molecular Weight372.47 g/mol
Exact Mass372.06
IUPAC Namebenzyl 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetate
SMILESCOc1ccc(-c2nsc(SCC(=O)OCc3ccccc3)n2)cc1
InChIInChI=1S/C18H16N2O3S2/c1-22-15-9-7-14(8-10-15)17-19-18(25-20-17)24-12-16(21)23-11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
InChIKeyRUEIALGHIQZECI-UHFFFAOYSA-N
XLogP4.05
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-((3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl)thio)-N-((tetrahydrofuran-2-yl)methyl)acetamide
CID 5067097
5-(benzylthio)-3-(4-methoxyphenyl)-1-(methylsulfonyl)-1H-1,2,4-triazole
CID 1288384
Ethyl 2-[[2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]acetate
CID 7119438
{[4-benzyl-5-(4-ethoxyphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid
CID 2219933
[4-Benzyl-5-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid
CID 991293
3,5-Bis(4-methoxyphenyl)-1,2,4-thiadiazole
CID 596715
Ethyl 3-(4-methoxyphenyl)-[1,2,4]thiadiazole-5-carboxylate
CID 12601460
2-[[3-(4-Methoxyphenyl)-1,2,4-thiadiazol-5-yl]thio]acetic acid ethyl ester
CID 3235844
2-[[3-(4-Methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 3296605
2-[[4-(Carboxymethylsulfanyl)-6-(4-phenoxyphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid
CID 164624842
2-[[4-(Carboxymethylsulfanyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid
CID 164627329
2-((3-(4-Methoxyphenyl)-1,2,4-thiadiazol-5-yl)thio)-1-(piperidin-1-yl)ethanone
CID 3296606

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetate?
The IUPAC name of benzyl 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetate (CID 18554702) is benzyl 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetate.
What is the SMILES notation for benzyl 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetate?
The canonical SMILES for benzyl 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetate is COc1ccc(-c2nsc(SCC(=O)OCc3ccccc3)n2)cc1.
What is the InChIKey of benzyl 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetate?
The InChIKey is RUEIALGHIQZECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S2/c1-22-15-9-7-14(8-10-15)17-19-18(25-20-17)24-12-16(21)23-11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3.
What are the key properties of benzyl 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetate?
benzyl 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetate has a molecular weight of 372.47 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetate is sourced from PubChem (CID 18554702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).