4-[(Z)-[2-(2-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

C17H11FN2O3S — CID 135468531

IUPAC4-[(Z)-[2-(2-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESO=C1N/C(=N\c2ccccc2F)S/C1=C\c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H11FN2O3S/c18-12-3-1-2-4-13(12)19-17-20-15(21)14(24-17)9-10-5-7-11(8-6-10)16(22)23/h1-9H,(H,22,23)(H,19,20,21)/b14-9-
InChIKeySYCKPHBALHXMIR-ZROIWOOFSA-N
MW342.35 g/mol
LogP3.42
Rot. Bonds3

About 4-[(Z)-[2-(2-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

4-[(Z)-[2-(2-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (PubChem CID 135468531) has the molecular formula C17H11FN2O3S and a molecular weight of 342.35 g/mol. Its IUPAC name is 4-[(Z)-[2-(2-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[2-(2-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
PubChem CID135468531
Molecular FormulaC17H11FN2O3S
Molecular Weight342.35 g/mol
Exact Mass342.05
IUPAC Name4-[(Z)-[2-(2-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESO=C1N/C(=N\c2ccccc2F)S/C1=C\c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H11FN2O3S/c18-12-3-1-2-4-13(12)19-17-20-15(21)14(24-17)9-10-5-7-11(8-6-10)16(22)23/h1-9H,(H,22,23)(H,19,20,21)/b14-9-
InChIKeySYCKPHBALHXMIR-ZROIWOOFSA-N
XLogP3.42
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[2-(2-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[(Z)-[2-(2-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (CID 135468531) is 4-[(Z)-[2-(2-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[2-(2-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[2-(2-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is O=C1N/C(=N\c2ccccc2F)S/C1=C\c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(Z)-[2-(2-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The InChIKey is SYCKPHBALHXMIR-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H11FN2O3S/c18-12-3-1-2-4-13(12)19-17-20-15(21)14(24-17)9-10-5-7-11(8-6-10)16(22)23/h1-9H,(H,22,23)(H,19,20,21)/b14-9-.
What are the key properties of 4-[(Z)-[2-(2-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
4-[(Z)-[2-(2-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid has a molecular weight of 342.35 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[2-(2-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is sourced from PubChem (CID 135468531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).