3-[(4-aminophenyl)methyl]-1,3-thiazolidine-2,4-dione

C10H10N2O2S — CID 12052430

IUPAC3-[(4-aminophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESNc1ccc(CN2C(=O)CSC2=O)cc1
InChIInChI=1S/C10H10N2O2S/c11-8-3-1-7(2-4-8)5-12-9(13)6-15-10(12)14/h1-4H,5-6,11H2
InChIKeyAPBKQOXUQZQDBA-UHFFFAOYSA-N
MW222.27 g/mol
LogP1.46
Rot. Bonds2

About 3-[(4-aminophenyl)methyl]-1,3-thiazolidine-2,4-dione

3-[(4-aminophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 12052430) has the molecular formula C10H10N2O2S and a molecular weight of 222.27 g/mol. Its IUPAC name is 3-[(4-aminophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(4-aminophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID12052430
Molecular FormulaC10H10N2O2S
Molecular Weight222.27 g/mol
Exact Mass222.05
IUPAC Name3-[(4-aminophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESNc1ccc(CN2C(=O)CSC2=O)cc1
InChIInChI=1S/C10H10N2O2S/c11-8-3-1-7(2-4-8)5-12-9(13)6-15-10(12)14/h1-4H,5-6,11H2
InChIKeyAPBKQOXUQZQDBA-UHFFFAOYSA-N
XLogP1.46
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[(4-aminophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 12052430) is 3-[(4-aminophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[(4-aminophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[(4-aminophenyl)methyl]-1,3-thiazolidine-2,4-dione is Nc1ccc(CN2C(=O)CSC2=O)cc1.
What is the InChIKey of 3-[(4-aminophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is APBKQOXUQZQDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S/c11-8-3-1-7(2-4-8)5-12-9(13)6-15-10(12)14/h1-4H,5-6,11H2.
What are the key properties of 3-[(4-aminophenyl)methyl]-1,3-thiazolidine-2,4-dione?
3-[(4-aminophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 222.27 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 12052430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).