3-(4-Oxo-2-thioxothiazolidin-3-yl)benzoic acid
Basic information
- CAS
259812-55-0- Standard SMILES
O=C(O)c1cccc(N2C(=O)CSC2=S)c1- InChIKey
QBQQLAKCTHTRAQ-UHFFFAOYSA-N- Molecular formula
- C10H7NO3S2
- Average molar mass
- 253.3 g/mol
- Monoisotopic mass
- 252.98673543
Names & identifiers
- Preferred name
- 3-(4-Oxo-2-thioxothiazolidin-3-yl)benzoic acid
- IUPAC
- 3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoic acid
- English name
- 3-(4-OXO-2-THIOXO-1,3-THIAZOLIDIN-3-YL)BENZOIC ACID
- Molecular formula
- C10H7NO3S2
- Molecular weight
- 253.3
Names & synonyms
259812-55-03-(4-oxo-2-thioxothiazolidin-3-yl)benzoic acid3-(4-oxo-2-thioxo-1,3-thiazolidin-3-yl)benzoic acid3-(4-Oxo-2-thioxo-thiazolidin-3-yl)-benzoic acid3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoic acidMFCD011841883-(4-oxo-2-thioxo-thiazolidin-3-yl)benzoic acidF0863-0407NSC190632Oprea1_319537Oprea1_833341MLS001212210
Show more names
AURORA 2311OTAVA-BB BB0125360069SALOR-INT L203041-1EABenzoic acid, 3-(4-oxo-2-thioxo-3-thiazolidinyl)-
N-(3-Carboxyphenyl)rhodanineCHEMBL442906SCHEMBL3041005QBQQLAKCTHTRAQ-UHFFFAOYSA-NDTXSID401382348HMS2853I07SMSSF-0061892SBB015293
Database identifiers
- CAS
259812-55-0- PubChem CID
- 302889
- DTXSID
DTXSID401382348- ChEMBL
CHEMBL442906
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 345
Experimental & physicochemical properties
Solubility>38 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 268 · 268-270 °C
- Boiling point
- 466.4 · 466.4±47.0 °C(Predicted)
- Density
- 1 · 1+-.0.1 g/cm3(Predicted)
- pka
- 4.08 · 4.08±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
1 records
Compound notes
Loading…