2-[3-(carboxymethyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]acetic acid

C7H9NO4S2 — CID 87645332

IUPAC2-[3-(carboxymethyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]acetic acid
SMILESO=C(O)CC1CSC(=S)N1CC(=O)O
InChIInChI=1S/C7H9NO4S2/c9-5(10)1-4-3-14-7(13)8(4)2-6(11)12/h4H,1-3H2,(H,9,10)(H,11,12)
InChIKeyFEIXYDGXVHCEQB-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.25
Rot. Bonds4

About 2-[3-(carboxymethyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]acetic acid

2-[3-(carboxymethyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]acetic acid (PubChem CID 87645332) has the molecular formula C7H9NO4S2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-[3-(carboxymethyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(carboxymethyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]acetic acid
PubChem CID87645332
Molecular FormulaC7H9NO4S2
Molecular Weight235.29 g/mol
Exact Mass235.00
IUPAC Name2-[3-(carboxymethyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]acetic acid
SMILESO=C(O)CC1CSC(=S)N1CC(=O)O
InChIInChI=1S/C7H9NO4S2/c9-5(10)1-4-3-14-7(13)8(4)2-6(11)12/h4H,1-3H2,(H,9,10)(H,11,12)
InChIKeyFEIXYDGXVHCEQB-UHFFFAOYSA-N
XLogP0.25
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(carboxymethyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(carboxymethyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]acetic acid?
The IUPAC name of 2-[3-(carboxymethyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]acetic acid (CID 87645332) is 2-[3-(carboxymethyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]acetic acid.
What is the SMILES notation for 2-[3-(carboxymethyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]acetic acid?
The canonical SMILES for 2-[3-(carboxymethyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]acetic acid is O=C(O)CC1CSC(=S)N1CC(=O)O.
What is the InChIKey of 2-[3-(carboxymethyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]acetic acid?
The InChIKey is FEIXYDGXVHCEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4S2/c9-5(10)1-4-3-14-7(13)8(4)2-6(11)12/h4H,1-3H2,(H,9,10)(H,11,12).
What are the key properties of 2-[3-(carboxymethyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]acetic acid?
2-[3-(carboxymethyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]acetic acid has a molecular weight of 235.29 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(carboxymethyl)-2-sulfanylidene-1,3-thiazolidin-4-yl]acetic acid is sourced from PubChem (CID 87645332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).