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

C15H17N3O3S2 — CID 5183345

IUPACethyl 2-[[2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nc(-c2cccc(C)c2)ns1
InChIInChI=1S/C15H17N3O3S2/c1-3-21-13(20)8-16-12(19)9-22-15-17-14(18-23-15)11-6-4-5-10(2)7-11/h4-7H,3,8-9H2,1-2H3,(H,16,19)
InChIKeyULSMDANCDQHIGT-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.28
Rot. Bonds7

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

ethyl 2-[[2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]acetate (PubChem CID 5183345) has the molecular formula C15H17N3O3S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is ethyl 2-[[2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]acetate
PubChem CID5183345
Molecular FormulaC15H17N3O3S2
Molecular Weight351.45 g/mol
Exact Mass351.07
IUPAC Nameethyl 2-[[2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nc(-c2cccc(C)c2)ns1
InChIInChI=1S/C15H17N3O3S2/c1-3-21-13(20)8-16-12(19)9-22-15-17-14(18-23-15)11-6-4-5-10(2)7-11/h4-7H,3,8-9H2,1-2H3,(H,16,19)
InChIKeyULSMDANCDQHIGT-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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]acetate (CID 5183345) is ethyl 2-[[2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]acetate is CCOC(=O)CNC(=O)CSc1nc(-c2cccc(C)c2)ns1.
What is the InChIKey of ethyl 2-[[2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]acetate?
The InChIKey is ULSMDANCDQHIGT-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)11-6-4-5-10(2)7-11/h4-7H,3,8-9H2,1-2H3,(H,16,19).
What are the key properties of ethyl 2-[[2-[[3-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]acetate?
ethyl 2-[[2-[[3-(3-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-(3-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetyl]amino]acetate is sourced from PubChem (CID 5183345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).