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

C12H13N3O2S2 — CID 19199988

IUPACbenzyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
SMILESCC(Sc1nnc(N)s1)C(=O)OCc1ccccc1
InChIInChI=1S/C12H13N3O2S2/c1-8(18-12-15-14-11(13)19-12)10(16)17-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H2,13,14)
InChIKeyBYZVWACKSLGZLJ-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.34
Rot. Bonds5

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

benzyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate (PubChem CID 19199988) has the molecular formula C12H13N3O2S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is benzyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namebenzyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
PubChem CID19199988
Molecular FormulaC12H13N3O2S2
Molecular Weight295.39 g/mol
Exact Mass295.04
IUPAC Namebenzyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
SMILESCC(Sc1nnc(N)s1)C(=O)OCc1ccccc1
InChIInChI=1S/C12H13N3O2S2/c1-8(18-12-15-14-11(13)19-12)10(16)17-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H2,13,14)
InChIKeyBYZVWACKSLGZLJ-UHFFFAOYSA-N
XLogP2.34
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
The IUPAC name of benzyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate (CID 19199988) is benzyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate.
What is the SMILES notation for benzyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
The canonical SMILES for benzyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate is CC(Sc1nnc(N)s1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
The InChIKey is BYZVWACKSLGZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S2/c1-8(18-12-15-14-11(13)19-12)10(16)17-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H2,13,14).
What are the key properties of benzyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
benzyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate has a molecular weight of 295.39 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 19199988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).