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

C13H15N3O2S2 — CID 4879834

IUPACethyl 2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(Nc2ccccc2C)s1
InChIInChI=1S/C13H15N3O2S2/c1-3-18-11(17)8-19-13-16-15-12(20-13)14-10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3,(H,14,15)
InChIKeyOFISJSIJOWFLAT-UHFFFAOYSA-N
MW309.42 g/mol
LogP3.25
Rot. Bonds6

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

ethyl 2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 4879834) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is ethyl 2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID4879834
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC Nameethyl 2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(Nc2ccccc2C)s1
InChIInChI=1S/C13H15N3O2S2/c1-3-18-11(17)8-19-13-16-15-12(20-13)14-10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3,(H,14,15)
InChIKeyOFISJSIJOWFLAT-UHFFFAOYSA-N
XLogP3.25
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 4879834) is ethyl 2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(Nc2ccccc2C)s1.
What is the InChIKey of ethyl 2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is OFISJSIJOWFLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S2/c1-3-18-11(17)8-19-13-16-15-12(20-13)14-10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3,(H,14,15).
What are the key properties of ethyl 2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 309.42 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 4879834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).