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

C9H13N3O4S — CID 43352265

IUPAC2-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethyl]sulfanylacetic acid
SMILESCC(C)c1nnc(NC(=O)CSCC(=O)O)o1
InChIInChI=1S/C9H13N3O4S/c1-5(2)8-11-12-9(16-8)10-6(13)3-17-4-7(14)15/h5H,3-4H2,1-2H3,(H,14,15)(H,10,12,13)
InChIKeyCWYLQHJHDOQDNX-UHFFFAOYSA-N
MW259.29 g/mol
LogP0.95
Rot. Bonds6

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

2-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethyl]sulfanylacetic acid (PubChem CID 43352265) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethyl]sulfanylacetic acid
PubChem CID43352265
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name2-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethyl]sulfanylacetic acid
SMILESCC(C)c1nnc(NC(=O)CSCC(=O)O)o1
InChIInChI=1S/C9H13N3O4S/c1-5(2)8-11-12-9(16-8)10-6(13)3-17-4-7(14)15/h5H,3-4H2,1-2H3,(H,14,15)(H,10,12,13)
InChIKeyCWYLQHJHDOQDNX-UHFFFAOYSA-N
XLogP0.95
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethyl]sulfanylacetic acid (CID 43352265) is 2-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethyl]sulfanylacetic acid is CC(C)c1nnc(NC(=O)CSCC(=O)O)o1.
What is the InChIKey of 2-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethyl]sulfanylacetic acid?
The InChIKey is CWYLQHJHDOQDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-5(2)8-11-12-9(16-8)10-6(13)3-17-4-7(14)15/h5H,3-4H2,1-2H3,(H,14,15)(H,10,12,13).
What are the key properties of 2-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethyl]sulfanylacetic acid?
2-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethyl]sulfanylacetic acid has a molecular weight of 259.29 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)amino]ethyl]sulfanylacetic acid is sourced from PubChem (CID 43352265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).