2-[(5S)-2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetate

C8H8NO4S- — CID 7060646

IUPAC2-[(5S)-2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetate
SMILESC=CCN1C(=O)S[C@@H](CC(=O)[O-])C1=O
InChIInChI=1S/C8H9NO4S/c1-2-3-9-7(12)5(4-6(10)11)14-8(9)13/h2,5H,1,3-4H2,(H,10,11)/p-1/t5-/m0/s1
InChIKeyPNQJWMJTSARPTQ-YFKPBYRVSA-M
MW214.22 g/mol
LogP-0.62
Rot. Bonds4

About 2-[(5S)-2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetate

2-[(5S)-2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetate (PubChem CID 7060646) has the molecular formula C8H8NO4S- and a molecular weight of 214.22 g/mol. Its IUPAC name is 2-[(5S)-2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetate.

Molecular Properties

Compound Name2-[(5S)-2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetate
PubChem CID7060646
Molecular FormulaC8H8NO4S-
Molecular Weight214.22 g/mol
Exact Mass214.02
IUPAC Name2-[(5S)-2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetate
SMILESC=CCN1C(=O)S[C@@H](CC(=O)[O-])C1=O
InChIInChI=1S/C8H9NO4S/c1-2-3-9-7(12)5(4-6(10)11)14-8(9)13/h2,5H,1,3-4H2,(H,10,11)/p-1/t5-/m0/s1
InChIKeyPNQJWMJTSARPTQ-YFKPBYRVSA-M
XLogP-0.62
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-Allyl-2,4-dioxo-1,3-thiazolidin-5-yl)acetic acid
CID 3159769
Ethyl [4-oxo-3-(prop-2-en-1-yl)-2-sulfanylidene-1,3-thiazolidin-5-yl]acetate
CID 132275967
2-(4-Oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 132517768
2-(2,4-Dioxo-3-propyl-1,3-thiazolidin-5-yl)acetate
CID 5046224
2-(3-Ethyl-2,4-dioxo-1,3-thiazolidin-5-yl)acetate
CID 5046225
2-[(5R)-2,4-dioxo-3-propyl-1,3-thiazolidin-5-yl]acetate
CID 6983859
2-[(5S)-2,4-dioxo-3-propyl-1,3-thiazolidin-5-yl]acetate
CID 6983860
2-[(5R)-3-ethyl-2,4-dioxo-1,3-thiazolidin-5-yl]acetate
CID 6983861
2-[(5S)-3-ethyl-2,4-dioxo-1,3-thiazolidin-5-yl]acetate
CID 6983862
2-[(5S)-2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid
CID 7060647
2-[(5R)-2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetate
CID 7060648
2-[(5R)-2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetic acid
CID 7060649

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetate?
The IUPAC name of 2-[(5S)-2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetate (CID 7060646) is 2-[(5S)-2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetate.
What is the SMILES notation for 2-[(5S)-2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetate?
The canonical SMILES for 2-[(5S)-2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetate is C=CCN1C(=O)S[C@@H](CC(=O)[O-])C1=O.
What is the InChIKey of 2-[(5S)-2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetate?
The InChIKey is PNQJWMJTSARPTQ-YFKPBYRVSA-M. The full InChI is InChI=1S/C8H9NO4S/c1-2-3-9-7(12)5(4-6(10)11)14-8(9)13/h2,5H,1,3-4H2,(H,10,11)/p-1/t5-/m0/s1.
What are the key properties of 2-[(5S)-2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetate?
2-[(5S)-2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetate has a molecular weight of 214.22 g/mol, XLogP of -0.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetate is sourced from PubChem (CID 7060646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).