4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoic acid

C17H15NO3S — CID 562753

IUPAC4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoic acid
SMILESO=C(O)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C17H15NO3S/c19-15-11-22-16(13-6-8-14(9-7-13)17(20)21)18(15)10-12-4-2-1-3-5-12/h1-9,16H,10-11H2,(H,20,21)
InChIKeyNOJPLFKBINIONR-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.16
Rot. Bonds4

About 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoic acid

4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoic acid (PubChem CID 562753) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoic acid
PubChem CID562753
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoic acid
SMILESO=C(O)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C17H15NO3S/c19-15-11-22-16(13-6-8-14(9-7-13)17(20)21)18(15)10-12-4-2-1-3-5-12/h1-9,16H,10-11H2,(H,20,21)
InChIKeyNOJPLFKBINIONR-UHFFFAOYSA-N
XLogP3.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoic acid?
The IUPAC name of 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoic acid (CID 562753) is 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoic acid.
What is the SMILES notation for 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoic acid?
The canonical SMILES for 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoic acid is O=C(O)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoic acid?
The InChIKey is NOJPLFKBINIONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c19-15-11-22-16(13-6-8-14(9-7-13)17(20)21)18(15)10-12-4-2-1-3-5-12/h1-9,16H,10-11H2,(H,20,21).
What are the key properties of 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoic acid?
4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoic acid has a molecular weight of 313.38 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoic acid is sourced from PubChem (CID 562753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).