2-[(5S)-2,4-dioxo-3-propyl-1,3-thiazolidin-5-yl]acetic acid

C8H11NO4S — CID 1384502

IUPAC2-[(5S)-2,4-dioxo-3-propyl-1,3-thiazolidin-5-yl]acetic acid
SMILESCCCN1C(=O)S[C@@H](CC(=O)O)C1=O
InChIInChI=1S/C8H11NO4S/c1-2-3-9-7(12)5(4-6(10)11)14-8(9)13/h5H,2-4H2,1H3,(H,10,11)/t5-/m0/s1
InChIKeyFLOYFTUBCQWIAC-YFKPBYRVSA-N
MW217.25 g/mol
LogP0.94
Rot. Bonds4

About 2-[(5S)-2,4-dioxo-3-propyl-1,3-thiazolidin-5-yl]acetic acid

2-[(5S)-2,4-dioxo-3-propyl-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 1384502) has the molecular formula C8H11NO4S and a molecular weight of 217.25 g/mol. Its IUPAC name is 2-[(5S)-2,4-dioxo-3-propyl-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(5S)-2,4-dioxo-3-propyl-1,3-thiazolidin-5-yl]acetic acid
PubChem CID1384502
Molecular FormulaC8H11NO4S
Molecular Weight217.25 g/mol
Exact Mass217.04
IUPAC Name2-[(5S)-2,4-dioxo-3-propyl-1,3-thiazolidin-5-yl]acetic acid
SMILESCCCN1C(=O)S[C@@H](CC(=O)O)C1=O
InChIInChI=1S/C8H11NO4S/c1-2-3-9-7(12)5(4-6(10)11)14-8(9)13/h5H,2-4H2,1H3,(H,10,11)/t5-/m0/s1
InChIKeyFLOYFTUBCQWIAC-YFKPBYRVSA-N
XLogP0.94
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 50.94
H-Bond Donors ≤ 51
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 2-[(5S)-2,4-dioxo-3-propyl-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(5S)-2,4-dioxo-3-propyl-1,3-thiazolidin-5-yl]acetic acid (CID 1384502) is 2-[(5S)-2,4-dioxo-3-propyl-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(5S)-2,4-dioxo-3-propyl-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(5S)-2,4-dioxo-3-propyl-1,3-thiazolidin-5-yl]acetic acid is CCCN1C(=O)S[C@@H](CC(=O)O)C1=O.
What is the InChIKey of 2-[(5S)-2,4-dioxo-3-propyl-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is FLOYFTUBCQWIAC-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H11NO4S/c1-2-3-9-7(12)5(4-6(10)11)14-8(9)13/h5H,2-4H2,1H3,(H,10,11)/t5-/m0/s1.
What are the key properties of 2-[(5S)-2,4-dioxo-3-propyl-1,3-thiazolidin-5-yl]acetic acid?
2-[(5S)-2,4-dioxo-3-propyl-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 217.25 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-2,4-dioxo-3-propyl-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 1384502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).