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

C17H11FN2O3S — CID 135711795

IUPAC4-[[(5Z)-5-[(4-fluorophenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoic acid
SMILESO=C1NC(=N\c2ccc(C(=O)O)cc2)/C(=C/c2ccc(F)cc2)S1
InChIInChI=1S/C17H11FN2O3S/c18-12-5-1-10(2-6-12)9-14-15(20-17(23)24-14)19-13-7-3-11(4-8-13)16(21)22/h1-9H,(H,21,22)(H,19,20,23)/b14-9-
InChIKeySEVBPCXENYZWRG-ZROIWOOFSA-N
MW342.35 g/mol
LogP4.05
Rot. Bonds3

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

4-[[(5Z)-5-[(4-fluorophenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoic acid (PubChem CID 135711795) has the molecular formula C17H11FN2O3S and a molecular weight of 342.35 g/mol. Its IUPAC name is 4-[[(5Z)-5-[(4-fluorophenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(5Z)-5-[(4-fluorophenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoic acid
PubChem CID135711795
Molecular FormulaC17H11FN2O3S
Molecular Weight342.35 g/mol
Exact Mass342.05
IUPAC Name4-[[(5Z)-5-[(4-fluorophenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoic acid
SMILESO=C1NC(=N\c2ccc(C(=O)O)cc2)/C(=C/c2ccc(F)cc2)S1
InChIInChI=1S/C17H11FN2O3S/c18-12-5-1-10(2-6-12)9-14-15(20-17(23)24-14)19-13-7-3-11(4-8-13)16(21)22/h1-9H,(H,21,22)(H,19,20,23)/b14-9-
InChIKeySEVBPCXENYZWRG-ZROIWOOFSA-N
XLogP4.05
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 ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5Z)-5-[(4-fluorophenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoic acid?
The IUPAC name of 4-[[(5Z)-5-[(4-fluorophenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoic acid (CID 135711795) is 4-[[(5Z)-5-[(4-fluorophenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[(5Z)-5-[(4-fluorophenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoic acid?
The canonical SMILES for 4-[[(5Z)-5-[(4-fluorophenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoic acid is O=C1NC(=N\c2ccc(C(=O)O)cc2)/C(=C/c2ccc(F)cc2)S1.
What is the InChIKey of 4-[[(5Z)-5-[(4-fluorophenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoic acid?
The InChIKey is SEVBPCXENYZWRG-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H11FN2O3S/c18-12-5-1-10(2-6-12)9-14-15(20-17(23)24-14)19-13-7-3-11(4-8-13)16(21)22/h1-9H,(H,21,22)(H,19,20,23)/b14-9-.
What are the key properties of 4-[[(5Z)-5-[(4-fluorophenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoic acid?
4-[[(5Z)-5-[(4-fluorophenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoic acid has a molecular weight of 342.35 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5Z)-5-[(4-fluorophenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoic acid is sourced from PubChem (CID 135711795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).