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

C11H11N3O2S2 — CID 2475399

IUPACbenzyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
SMILESNc1nnc(SCC(=O)OCc2ccccc2)s1
InChIInChI=1S/C11H11N3O2S2/c12-10-13-14-11(18-10)17-7-9(15)16-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,12,13)
InChIKeyOTTAIULLBSNMGX-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.96
Rot. Bonds5

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

benzyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate (PubChem CID 2475399) has the molecular formula C11H11N3O2S2 and a molecular weight of 281.36 g/mol. Its IUPAC name is benzyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
PubChem CID2475399
Molecular FormulaC11H11N3O2S2
Molecular Weight281.36 g/mol
Exact Mass281.03
IUPAC Namebenzyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
SMILESNc1nnc(SCC(=O)OCc2ccccc2)s1
InChIInChI=1S/C11H11N3O2S2/c12-10-13-14-11(18-10)17-7-9(15)16-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,12,13)
InChIKeyOTTAIULLBSNMGX-UHFFFAOYSA-N
XLogP1.96
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Methyl 4-{[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}benzoate
CID 2384734
(3,4-Dichlorophenyl)methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 2474182
Ethyl 4-{[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}benzoate
CID 977678
(4-Cyanophenyl)methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 2473993
(4-Fluorophenyl)methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 2474290
Benzyl 2-[[5-[(2-benzylsulfanylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 5085039
Ethyl [(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl](phenyl)acetate
CID 24321629
Ethyl 2-{[5-({[(4-fluorobenzyl)oxy]carbonyl}amino)-1,3,4-thiadiazol-2-yl]sulfanyl}acetate
CID 3285727
5-((4-Fluorobenzyl)oxy)-1,3,4-thiadiazol-2-amine
CID 155342610
5-[3-[2-(4-Fluorophenyl)-1,3-dioxolan-2-yl]propylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 5167970
(2-Fluorophenyl)methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 24079229
5-[2-(4-Fluorophenyl)-2-methoxyethyl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 145880252

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate?
The IUPAC name of benzyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate (CID 2475399) is benzyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate.
What is the SMILES notation for benzyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate?
The canonical SMILES for benzyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate is Nc1nnc(SCC(=O)OCc2ccccc2)s1.
What is the InChIKey of benzyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate?
The InChIKey is OTTAIULLBSNMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S2/c12-10-13-14-11(18-10)17-7-9(15)16-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,12,13).
What are the key properties of benzyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate?
benzyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate has a molecular weight of 281.36 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate is sourced from PubChem (CID 2475399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).