methyl 3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoate

C7H9NO4S — CID 28940057

IUPACmethyl 3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoate
SMILESCOC(=O)CCN1C(=O)CSC1=O
InChIInChI=1S/C7H9NO4S/c1-12-6(10)2-3-8-5(9)4-13-7(8)11/h2-4H2,1H3
InChIKeyQBTCPDAUUOETBP-UHFFFAOYSA-N
MW203.22 g/mol
LogP0.24
Rot. Bonds3

About methyl 3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoate

methyl 3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoate (PubChem CID 28940057) has the molecular formula C7H9NO4S and a molecular weight of 203.22 g/mol. Its IUPAC name is methyl 3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoate
PubChem CID28940057
Molecular FormulaC7H9NO4S
Molecular Weight203.22 g/mol
Exact Mass203.03
IUPAC Namemethyl 3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoate
SMILESCOC(=O)CCN1C(=O)CSC1=O
InChIInChI=1S/C7H9NO4S/c1-12-6(10)2-3-8-5(9)4-13-7(8)11/h2-4H2,1H3
InChIKeyQBTCPDAUUOETBP-UHFFFAOYSA-N
XLogP0.24
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoate?
The IUPAC name of methyl 3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoate (CID 28940057) is methyl 3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoate.
What is the SMILES notation for methyl 3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoate?
The canonical SMILES for methyl 3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoate is COC(=O)CCN1C(=O)CSC1=O.
What is the InChIKey of methyl 3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoate?
The InChIKey is QBTCPDAUUOETBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4S/c1-12-6(10)2-3-8-5(9)4-13-7(8)11/h2-4H2,1H3.
What are the key properties of methyl 3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoate?
methyl 3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoate has a molecular weight of 203.22 g/mol, XLogP of 0.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,4-dioxo-1,3-thiazolidin-3-yl)propanoate is sourced from PubChem (CID 28940057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).