benzyl 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-methylpropanoate

C13H15N3O2S2 — CID 106483762

IUPACbenzyl 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-methylpropanoate
SMILESCC(CSc1nnc(N)s1)C(=O)OCc1ccccc1
InChIInChI=1S/C13H15N3O2S2/c1-9(8-19-13-16-15-12(14)20-13)11(17)18-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,14,15)
InChIKeyBPXUEVDTVXOUPS-UHFFFAOYSA-N
MW309.42 g/mol
LogP2.59
Rot. Bonds6

About benzyl 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-methylpropanoate

benzyl 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-methylpropanoate (PubChem CID 106483762) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is benzyl 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-methylpropanoate
PubChem CID106483762
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC Namebenzyl 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-methylpropanoate
SMILESCC(CSc1nnc(N)s1)C(=O)OCc1ccccc1
InChIInChI=1S/C13H15N3O2S2/c1-9(8-19-13-16-15-12(14)20-13)11(17)18-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,14,15)
InChIKeyBPXUEVDTVXOUPS-UHFFFAOYSA-N
XLogP2.59
TPSA78.10 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 ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-methylpropanoate?
The IUPAC name of benzyl 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-methylpropanoate (CID 106483762) is benzyl 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-methylpropanoate.
What is the SMILES notation for benzyl 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-methylpropanoate?
The canonical SMILES for benzyl 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-methylpropanoate is CC(CSc1nnc(N)s1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-methylpropanoate?
The InChIKey is BPXUEVDTVXOUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S2/c1-9(8-19-13-16-15-12(14)20-13)11(17)18-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,14,15).
What are the key properties of benzyl 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-methylpropanoate?
benzyl 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-methylpropanoate has a molecular weight of 309.42 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 106483762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).