2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid

C8H9NO3S2 — CID 132517768

IUPAC2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
SMILESC=CCN1C(=O)C(CC(=O)O)SC1=S
InChIInChI=1S/C8H9NO3S2/c1-2-3-9-7(12)5(4-6(10)11)14-8(9)13/h2,5H,1,3-4H2,(H,10,11)
InChIKeySSJWCFPSSQQQKE-UHFFFAOYSA-N
MW231.30 g/mol
LogP0.88
Rot. Bonds4

About 2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid

2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid (PubChem CID 132517768) has the molecular formula C8H9NO3S2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
PubChem CID132517768
Molecular FormulaC8H9NO3S2
Molecular Weight231.30 g/mol
Exact Mass231.00
IUPAC Name2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
SMILESC=CCN1C(=O)C(CC(=O)O)SC1=S
InChIInChI=1S/C8H9NO3S2/c1-2-3-9-7(12)5(4-6(10)11)14-8(9)13/h2,5H,1,3-4H2,(H,10,11)
InChIKeySSJWCFPSSQQQKE-UHFFFAOYSA-N
XLogP0.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3-Allyl-2,4-dioxo-1,3-thiazolidin-5-yl)acetic acid
CID 3159769
2-(3-Butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 12562600
2-(3-Ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 59121438
2-(3-Butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 12562601
2-[(5S)-3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid
CID 125475773
2-[3-(2-Methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid
CID 127244272
2-(3-Allyl-4-oxo-2-thioxo-1,3-thiazinan-5-yl)acetic acid
CID 129732161
Ethyl [4-oxo-3-(prop-2-en-1-yl)-2-sulfanylidene-1,3-thiazolidin-5-yl]acetate
CID 132275967
Butyl [4-oxo-3-(prop-2-en-1-yl)-2-sulfanylidene-1,3-thiazolidin-5-yl]acetate
CID 132276086
2-(4-Oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 132517772
2-(2-Oxopyrrolidine-1-carbothioyl)sulfanylbutanedioic acid
CID 59347150
2-[(5S)-2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetate
CID 7060646

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid?
The IUPAC name of 2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid (CID 132517768) is 2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid.
What is the SMILES notation for 2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid?
The canonical SMILES for 2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid is C=CCN1C(=O)C(CC(=O)O)SC1=S.
What is the InChIKey of 2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid?
The InChIKey is SSJWCFPSSQQQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3S2/c1-2-3-9-7(12)5(4-6(10)11)14-8(9)13/h2,5H,1,3-4H2,(H,10,11).
What are the key properties of 2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid?
2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid has a molecular weight of 231.30 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid is sourced from PubChem (CID 132517768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).