3-[(2-oxo-1,3-thiazolidin-3-yl)methyl]benzoic acid

C11H11NO3S — CID 43649079

IUPAC3-[(2-oxo-1,3-thiazolidin-3-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCSC2=O)c1
InChIInChI=1S/C11H11NO3S/c13-10(14)9-3-1-2-8(6-9)7-12-4-5-16-11(12)15/h1-3,6H,4-5,7H2,(H,13,14)
InChIKeyRFUBIPFWXPMTEQ-UHFFFAOYSA-N
MW237.28 g/mol
LogP2.05
Rot. Bonds3

About 3-[(2-oxo-1,3-thiazolidin-3-yl)methyl]benzoic acid

3-[(2-oxo-1,3-thiazolidin-3-yl)methyl]benzoic acid (PubChem CID 43649079) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is 3-[(2-oxo-1,3-thiazolidin-3-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-oxo-1,3-thiazolidin-3-yl)methyl]benzoic acid
PubChem CID43649079
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name3-[(2-oxo-1,3-thiazolidin-3-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCSC2=O)c1
InChIInChI=1S/C11H11NO3S/c13-10(14)9-3-1-2-8(6-9)7-12-4-5-16-11(12)15/h1-3,6H,4-5,7H2,(H,13,14)
InChIKeyRFUBIPFWXPMTEQ-UHFFFAOYSA-N
XLogP2.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-oxo-1,3-thiazolidin-3-yl)methyl]benzoic acid?
The IUPAC name of 3-[(2-oxo-1,3-thiazolidin-3-yl)methyl]benzoic acid (CID 43649079) is 3-[(2-oxo-1,3-thiazolidin-3-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(2-oxo-1,3-thiazolidin-3-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(2-oxo-1,3-thiazolidin-3-yl)methyl]benzoic acid is O=C(O)c1cccc(CN2CCSC2=O)c1.
What is the InChIKey of 3-[(2-oxo-1,3-thiazolidin-3-yl)methyl]benzoic acid?
The InChIKey is RFUBIPFWXPMTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c13-10(14)9-3-1-2-8(6-9)7-12-4-5-16-11(12)15/h1-3,6H,4-5,7H2,(H,13,14).
What are the key properties of 3-[(2-oxo-1,3-thiazolidin-3-yl)methyl]benzoic acid?
3-[(2-oxo-1,3-thiazolidin-3-yl)methyl]benzoic acid has a molecular weight of 237.28 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-oxo-1,3-thiazolidin-3-yl)methyl]benzoic acid is sourced from PubChem (CID 43649079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).