3-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpropanoic acid

C10H15N3O3S3 — CID 43352500

IUPAC3-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpropanoic acid
SMILESCCCSc1nsc(NC(=O)CSCCC(=O)O)n1
InChIInChI=1S/C10H15N3O3S3/c1-2-4-18-10-12-9(19-13-10)11-7(14)6-17-5-3-8(15)16/h2-6H2,1H3,(H,15,16)(H,11,12,13,14)
InChIKeySNVWPAOMAPTBBY-UHFFFAOYSA-N
MW321.45 g/mol
LogP2.19
Rot. Bonds9

About 3-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpropanoic acid

3-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpropanoic acid (PubChem CID 43352500) has the molecular formula C10H15N3O3S3 and a molecular weight of 321.45 g/mol. Its IUPAC name is 3-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpropanoic acid
PubChem CID43352500
Molecular FormulaC10H15N3O3S3
Molecular Weight321.45 g/mol
Exact Mass321.03
IUPAC Name3-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpropanoic acid
SMILESCCCSc1nsc(NC(=O)CSCCC(=O)O)n1
InChIInChI=1S/C10H15N3O3S3/c1-2-4-18-10-12-9(19-13-10)11-7(14)6-17-5-3-8(15)16/h2-6H2,1H3,(H,15,16)(H,11,12,13,14)
InChIKeySNVWPAOMAPTBBY-UHFFFAOYSA-N
XLogP2.19
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpropanoic acid (CID 43352500) is 3-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpropanoic acid is CCCSc1nsc(NC(=O)CSCCC(=O)O)n1.
What is the InChIKey of 3-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpropanoic acid?
The InChIKey is SNVWPAOMAPTBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S3/c1-2-4-18-10-12-9(19-13-10)11-7(14)6-17-5-3-8(15)16/h2-6H2,1H3,(H,15,16)(H,11,12,13,14).
What are the key properties of 3-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpropanoic acid?
3-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpropanoic acid has a molecular weight of 321.45 g/mol, XLogP of 2.19, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43352500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).