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

C12H12N2O2S2 — CID 7119313

IUPACethyl 2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(-c2ccccc2)ns1
InChIInChI=1S/C12H12N2O2S2/c1-2-16-10(15)8-17-12-13-11(14-18-12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyXEHREPKVUQHYLX-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.86
Rot. Bonds5

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

ethyl 2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetate (PubChem CID 7119313) has the molecular formula C12H12N2O2S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is ethyl 2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetate
PubChem CID7119313
Molecular FormulaC12H12N2O2S2
Molecular Weight280.37 g/mol
Exact Mass280.03
IUPAC Nameethyl 2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(-c2ccccc2)ns1
InChIInChI=1S/C12H12N2O2S2/c1-2-16-10(15)8-17-12-13-11(14-18-12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyXEHREPKVUQHYLX-UHFFFAOYSA-N
XLogP2.86
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetate 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 ethyl 2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetate (CID 7119313) is ethyl 2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetate is CCOC(=O)CSc1nc(-c2ccccc2)ns1.
What is the InChIKey of ethyl 2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetate?
The InChIKey is XEHREPKVUQHYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S2/c1-2-16-10(15)8-17-12-13-11(14-18-12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetate?
ethyl 2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetate has a molecular weight of 280.37 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-phenyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetate is sourced from PubChem (CID 7119313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).