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

C9H13N3O3S3 — CID 43352227

IUPAC2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylacetic acid
SMILESCCCSc1nsc(NC(=O)CSCC(=O)O)n1
InChIInChI=1S/C9H13N3O3S3/c1-2-3-17-9-11-8(18-12-9)10-6(13)4-16-5-7(14)15/h2-5H2,1H3,(H,14,15)(H,10,11,12,13)
InChIKeyUSFSRJJTBBYTEV-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.80
Rot. Bonds8

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

2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylacetic acid (PubChem CID 43352227) has the molecular formula C9H13N3O3S3 and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylacetic acid
PubChem CID43352227
Molecular FormulaC9H13N3O3S3
Molecular Weight307.42 g/mol
Exact Mass307.01
IUPAC Name2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylacetic acid
SMILESCCCSc1nsc(NC(=O)CSCC(=O)O)n1
InChIInChI=1S/C9H13N3O3S3/c1-2-3-17-9-11-8(18-12-9)10-6(13)4-16-5-7(14)15/h2-5H2,1H3,(H,14,15)(H,10,11,12,13)
InChIKeyUSFSRJJTBBYTEV-UHFFFAOYSA-N
XLogP1.80
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylacetic acid (CID 43352227) is 2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylacetic acid is CCCSc1nsc(NC(=O)CSCC(=O)O)n1.
What is the InChIKey of 2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylacetic acid?
The InChIKey is USFSRJJTBBYTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S3/c1-2-3-17-9-11-8(18-12-9)10-6(13)4-16-5-7(14)15/h2-5H2,1H3,(H,14,15)(H,10,11,12,13).
What are the key properties of 2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylacetic acid?
2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylacetic acid has a molecular weight of 307.42 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]sulfanylacetic acid is sourced from PubChem (CID 43352227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).