3-[[5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid

C8H10N2O4S3 — CID 2178259

IUPAC3-[[5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
SMILESO=C(O)CCSc1nnc(SCCC(=O)O)s1
InChIInChI=1S/C8H10N2O4S3/c11-5(12)1-3-15-7-9-10-8(17-7)16-4-2-6(13)14/h1-4H2,(H,11,12)(H,13,14)
InChIKeyNQNRYGGKRLWMRV-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.67
Rot. Bonds8

About 3-[[5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid

3-[[5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 2178259) has the molecular formula C8H10N2O4S3 and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-[[5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
PubChem CID2178259
Molecular FormulaC8H10N2O4S3
Molecular Weight294.38 g/mol
Exact Mass293.98
IUPAC Name3-[[5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
SMILESO=C(O)CCSc1nnc(SCCC(=O)O)s1
InChIInChI=1S/C8H10N2O4S3/c11-5(12)1-3-15-7-9-10-8(17-7)16-4-2-6(13)14/h1-4H2,(H,11,12)(H,13,14)
InChIKeyNQNRYGGKRLWMRV-UHFFFAOYSA-N
XLogP1.67
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid (CID 2178259) is 3-[[5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid is O=C(O)CCSc1nnc(SCCC(=O)O)s1.
What is the InChIKey of 3-[[5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is NQNRYGGKRLWMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4S3/c11-5(12)1-3-15-7-9-10-8(17-7)16-4-2-6(13)14/h1-4H2,(H,11,12)(H,13,14).
What are the key properties of 3-[[5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
3-[[5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 294.38 g/mol, XLogP of 1.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-carboxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 2178259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).