3-fluoro-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid

C11H9FN2O4S — CID 63190046

IUPAC3-fluoro-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid
SMILESO=C1NC(C(=O)Nc2ccc(C(=O)O)cc2F)CS1
InChIInChI=1S/C11H9FN2O4S/c12-6-3-5(10(16)17)1-2-7(6)13-9(15)8-4-19-11(18)14-8/h1-3,8H,4H2,(H,13,15)(H,14,18)(H,16,17)
InChIKeyWUHIVCMQUXIBHC-UHFFFAOYSA-N
MW284.27 g/mol
LogP1.29
Rot. Bonds3

About 3-fluoro-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid

3-fluoro-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid (PubChem CID 63190046) has the molecular formula C11H9FN2O4S and a molecular weight of 284.27 g/mol. Its IUPAC name is 3-fluoro-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid
PubChem CID63190046
Molecular FormulaC11H9FN2O4S
Molecular Weight284.27 g/mol
Exact Mass284.03
IUPAC Name3-fluoro-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid
SMILESO=C1NC(C(=O)Nc2ccc(C(=O)O)cc2F)CS1
InChIInChI=1S/C11H9FN2O4S/c12-6-3-5(10(16)17)1-2-7(6)13-9(15)8-4-19-11(18)14-8/h1-3,8H,4H2,(H,13,15)(H,14,18)(H,16,17)
InChIKeyWUHIVCMQUXIBHC-UHFFFAOYSA-N
XLogP1.29
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid
CID 43096493
3-fluoro-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]benzoic acid
CID 103871800
N-(4-bromo-2,5-difluorophenyl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 107612421
2-fluoro-6-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid
CID 43442838
N-(5-amino-2-fluorophenyl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 43600078
3-fluoro-4-(pyrrolidine-3-carbonylamino)benzoic acid
CID 63188319
N-(4-bromo-3-fluorophenyl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 65429945
3-fluoro-4-(thiolan-3-ylcarbamoylamino)benzoic acid
CID 103064167
(4R)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 120882971
3-fluoro-4-[(3-methylpyrrolidine-2-carbonyl)amino]benzoic acid
CID 102779420
N-[2-(aminomethyl)phenyl]-2-oxo-1,3-thiazolidine-4-carboxamide
CID 64896228
3-fluoro-4-(spiro[2.2]pentane-2-carbonylamino)benzoic acid
CID 122108113

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid?
The IUPAC name of 3-fluoro-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid (CID 63190046) is 3-fluoro-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-fluoro-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid is O=C1NC(C(=O)Nc2ccc(C(=O)O)cc2F)CS1.
What is the InChIKey of 3-fluoro-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid?
The InChIKey is WUHIVCMQUXIBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O4S/c12-6-3-5(10(16)17)1-2-7(6)13-9(15)8-4-19-11(18)14-8/h1-3,8H,4H2,(H,13,15)(H,14,18)(H,16,17).
What are the key properties of 3-fluoro-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid?
3-fluoro-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid has a molecular weight of 284.27 g/mol, XLogP of 1.29, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid is sourced from PubChem (CID 63190046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).