propan-2-yl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate

C9H15NO3S — CID 112723017

IUPACpropan-2-yl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
SMILESCC(C)OC(=O)CCN1CCSC1=O
InChIInChI=1S/C9H15NO3S/c1-7(2)13-8(11)3-4-10-5-6-14-9(10)12/h7H,3-6H2,1-2H3
InChIKeySBOPGKTUJZUBHR-UHFFFAOYSA-N
MW217.29 g/mol
LogP1.50
Rot. Bonds4

About propan-2-yl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate

propan-2-yl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate (PubChem CID 112723017) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is propan-2-yl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
PubChem CID112723017
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Namepropan-2-yl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
SMILESCC(C)OC(=O)CCN1CCSC1=O
InChIInChI=1S/C9H15NO3S/c1-7(2)13-8(11)3-4-10-5-6-14-9(10)12/h7H,3-6H2,1-2H3
InChIKeySBOPGKTUJZUBHR-UHFFFAOYSA-N
XLogP1.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
The IUPAC name of propan-2-yl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate (CID 112723017) is propan-2-yl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate.
What is the SMILES notation for propan-2-yl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
The canonical SMILES for propan-2-yl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate is CC(C)OC(=O)CCN1CCSC1=O.
What is the InChIKey of propan-2-yl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
The InChIKey is SBOPGKTUJZUBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-7(2)13-8(11)3-4-10-5-6-14-9(10)12/h7H,3-6H2,1-2H3.
What are the key properties of propan-2-yl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
propan-2-yl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate has a molecular weight of 217.29 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate is sourced from PubChem (CID 112723017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).