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

C15H17N3O3S2 — CID 7119349

IUPACethyl 2-[[2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nc(-c2ccc(C)cc2)ns1
InChIInChI=1S/C15H17N3O3S2/c1-3-21-13(20)8-16-12(19)9-22-15-17-14(18-23-15)11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,16,19)
InChIKeyHHHFUKRICUAKBG-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.28
Rot. Bonds7

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

ethyl 2-[[2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]acetate (PubChem CID 7119349) has the molecular formula C15H17N3O3S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is ethyl 2-[[2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]acetate
PubChem CID7119349
Molecular FormulaC15H17N3O3S2
Molecular Weight351.45 g/mol
Exact Mass351.07
IUPAC Nameethyl 2-[[2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nc(-c2ccc(C)cc2)ns1
InChIInChI=1S/C15H17N3O3S2/c1-3-21-13(20)8-16-12(19)9-22-15-17-14(18-23-15)11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,16,19)
InChIKeyHHHFUKRICUAKBG-UHFFFAOYSA-N
XLogP2.28
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 2-(2-((3-(m-tolyl)-1,2,4-thiadiazol-5-yl)thio)acetamido)acetate
CID 5183345
Ethyl 2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetate
CID 7119313
1-Morpholin-4-yl-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethanone
CID 7119247
N-((tetrahydrofuran-2-yl)methyl)-2-((3-(m-tolyl)-1,2,4-thiadiazol-5-yl)thio)acetamide
CID 4571574
Ethyl 2-(2-((3-phenyl-1,2,4-thiadiazol-5-yl)thio)acetamido)acetate
CID 7119291
N-[(oxolan-2-yl)methyl]-2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
CID 18554663
N-((tetrahydrofuran-2-yl)methyl)-2-((3-(p-tolyl)-1,2,4-thiadiazol-5-yl)thio)acetamide
CID 16188367
Glycine, N-(1-oxo-2-(((3-phenyl-1,2,4-oxadiazol-5-yl)methyl)thio)propyl)-, ethyl ester, (+-)-
CID 3046120
N-(4-fluorobenzyl)-2-((3-(p-tolyl)-1,2,4-thiadiazol-5-yl)thio)acetamide
CID 7119350
Ethyl 2-((3-(p-tolyl)-1,2,4-thiadiazol-5-yl)thio)acetate
CID 6623977
2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]-N-(3,3,3-trifluoropropyl)acetamide
CID 156131860
2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(3,3,3-trifluoropropyl)acetamide
CID 163515011

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]acetate (CID 7119349) is ethyl 2-[[2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]acetate is CCOC(=O)CNC(=O)CSc1nc(-c2ccc(C)cc2)ns1.
What is the InChIKey of ethyl 2-[[2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]acetate?
The InChIKey is HHHFUKRICUAKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S2/c1-3-21-13(20)8-16-12(19)9-22-15-17-14(18-23-15)11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H,16,19).
What are the key properties of ethyl 2-[[2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]acetate?
ethyl 2-[[2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]acetate has a molecular weight of 351.45 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]acetate is sourced from PubChem (CID 7119349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).