2-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C12H12N2O3S — CID 135412530

IUPAC2-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCc1ccc(/N=C2\NC(=O)C(CC(=O)O)S2)cc1
InChIInChI=1S/C12H12N2O3S/c1-7-2-4-8(5-3-7)13-12-14-11(17)9(18-12)6-10(15)16/h2-5,9H,6H2,1H3,(H,15,16)(H,13,14,17)
InChIKeyQKEZXBBAQDLHKN-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.69
Rot. Bonds3

About 2-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 135412530) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID135412530
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name2-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCc1ccc(/N=C2\NC(=O)C(CC(=O)O)S2)cc1
InChIInChI=1S/C12H12N2O3S/c1-7-2-4-8(5-3-7)13-12-14-11(17)9(18-12)6-10(15)16/h2-5,9H,6H2,1H3,(H,15,16)(H,13,14,17)
InChIKeyQKEZXBBAQDLHKN-UHFFFAOYSA-N
XLogP1.69
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.69
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 2-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 135412530) is 2-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid is Cc1ccc(/N=C2\NC(=O)C(CC(=O)O)S2)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is QKEZXBBAQDLHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-7-2-4-8(5-3-7)13-12-14-11(17)9(18-12)6-10(15)16/h2-5,9H,6H2,1H3,(H,15,16)(H,13,14,17).
What are the key properties of 2-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 264.31 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 135412530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).