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

C12H12N3O2S2- — CID 2459268

IUPAC2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCc1ccc(Nc2nnc(SCC(=O)[O-])s2)cc1
InChIInChI=1S/C12H13N3O2S2/c1-2-8-3-5-9(6-4-8)13-11-14-15-12(19-11)18-7-10(16)17/h3-6H,2,7H2,1H3,(H,13,14)(H,16,17)/p-1
InChIKeyXAKCTSXHIQEGFJ-UHFFFAOYSA-M
MW294.38 g/mol
LogP1.69
Rot. Bonds6

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

2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 2459268) has the molecular formula C12H12N3O2S2- and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Name2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID2459268
Molecular FormulaC12H12N3O2S2-
Molecular Weight294.38 g/mol
Exact Mass294.04
IUPAC Name2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCc1ccc(Nc2nnc(SCC(=O)[O-])s2)cc1
InChIInChI=1S/C12H13N3O2S2/c1-2-8-3-5-9(6-4-8)13-11-14-15-12(19-11)18-7-10(16)17/h3-6H,2,7H2,1H3,(H,13,14)(H,16,17)/p-1
InChIKeyXAKCTSXHIQEGFJ-UHFFFAOYSA-M
XLogP1.69
TPSA77.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 2581934
1-(4-acetylpiperazin-1-yl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7999568
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 7891281
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 2581890
N-(2,6-dimethylphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7891285
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 2708769
N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7891103
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]isoindole-1,3-dione
CID 2581597
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 2581879
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 7891270
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-ethylphenyl)acetamide
CID 895541
N-(4-ethylphenyl)-5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-amine
CID 7999607

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 2459268) is 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCc1ccc(Nc2nnc(SCC(=O)[O-])s2)cc1.
What is the InChIKey of 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is XAKCTSXHIQEGFJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13N3O2S2/c1-2-8-3-5-9(6-4-8)13-11-14-15-12(19-11)18-7-10(16)17/h3-6H,2,7H2,1H3,(H,13,14)(H,16,17)/p-1.
What are the key properties of 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 294.38 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 2459268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).