4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzoic acid

C19H17FN2O3S — CID 135857019

IUPAC4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzoic acid
SMILESC[C@H](/N=C1/NC(=O)C(C)(c2ccc(C(=O)O)cc2)S1)c1ccc(F)cc1
InChIInChI=1S/C19H17FN2O3S/c1-11(12-5-9-15(20)10-6-12)21-18-22-17(25)19(2,26-18)14-7-3-13(4-8-14)16(23)24/h3-11H,1-2H3,(H,23,24)(H,21,22,25)/t11-,19?/m0/s1
InChIKeyBXUAKBHVBBSTCT-IFGYVTRGSA-N
MW372.42 g/mol
LogP3.72
Rot. Bonds4

About 4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzoic acid

4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzoic acid (PubChem CID 135857019) has the molecular formula C19H17FN2O3S and a molecular weight of 372.42 g/mol. Its IUPAC name is 4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzoic acid
PubChem CID135857019
Molecular FormulaC19H17FN2O3S
Molecular Weight372.42 g/mol
Exact Mass372.09
IUPAC Name4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzoic acid
SMILESC[C@H](/N=C1/NC(=O)C(C)(c2ccc(C(=O)O)cc2)S1)c1ccc(F)cc1
InChIInChI=1S/C19H17FN2O3S/c1-11(12-5-9-15(20)10-6-12)21-18-22-17(25)19(2,26-18)14-7-3-13(4-8-14)16(23)24/h3-11H,1-2H3,(H,23,24)(H,21,22,25)/t11-,19?/m0/s1
InChIKeyBXUAKBHVBBSTCT-IFGYVTRGSA-N
XLogP3.72
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzoic acid?
The IUPAC name of 4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzoic acid (CID 135857019) is 4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzoic acid.
What is the SMILES notation for 4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzoic acid?
The canonical SMILES for 4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzoic acid is C[C@H](/N=C1/NC(=O)C(C)(c2ccc(C(=O)O)cc2)S1)c1ccc(F)cc1.
What is the InChIKey of 4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzoic acid?
The InChIKey is BXUAKBHVBBSTCT-IFGYVTRGSA-N. The full InChI is InChI=1S/C19H17FN2O3S/c1-11(12-5-9-15(20)10-6-12)21-18-22-17(25)19(2,26-18)14-7-3-13(4-8-14)16(23)24/h3-11H,1-2H3,(H,23,24)(H,21,22,25)/t11-,19?/m0/s1.
What are the key properties of 4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzoic acid?
4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzoic acid has a molecular weight of 372.42 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzoic acid is sourced from PubChem (CID 135857019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).