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

C10H15N3O3S2 — CID 3332831

IUPACethyl 2-[[5-(2-methylpropanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)C(C)C)s1
InChIInChI=1S/C10H15N3O3S2/c1-4-16-7(14)5-17-10-13-12-9(18-10)11-8(15)6(2)3/h6H,4-5H2,1-3H3,(H,11,12,15)
InChIKeyBURCMTDECQUIPE-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.79
Rot. Bonds6

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

ethyl 2-[[5-(2-methylpropanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 3332831) has the molecular formula C10H15N3O3S2 and a molecular weight of 289.38 g/mol. Its IUPAC name is ethyl 2-[[5-(2-methylpropanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(2-methylpropanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID3332831
Molecular FormulaC10H15N3O3S2
Molecular Weight289.38 g/mol
Exact Mass289.06
IUPAC Nameethyl 2-[[5-(2-methylpropanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)C(C)C)s1
InChIInChI=1S/C10H15N3O3S2/c1-4-16-7(14)5-17-10-13-12-9(18-10)11-8(15)6(2)3/h6H,4-5H2,1-3H3,(H,11,12,15)
InChIKeyBURCMTDECQUIPE-UHFFFAOYSA-N
XLogP1.79
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(2-methylpropanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-(2-methylpropanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 3332831) is ethyl 2-[[5-(2-methylpropanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-(2-methylpropanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-(2-methylpropanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(NC(=O)C(C)C)s1.
What is the InChIKey of ethyl 2-[[5-(2-methylpropanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is BURCMTDECQUIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S2/c1-4-16-7(14)5-17-10-13-12-9(18-10)11-8(15)6(2)3/h6H,4-5H2,1-3H3,(H,11,12,15).
What are the key properties of ethyl 2-[[5-(2-methylpropanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-(2-methylpropanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 289.38 g/mol, XLogP of 1.79, 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-methylpropanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 3332831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).