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

C11H12N2O2S — CID 2844272

IUPAC3-[(3-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1cccc(NCN2C(=O)CSC2=O)c1
InChIInChI=1S/C11H12N2O2S/c1-8-3-2-4-9(5-8)12-7-13-10(14)6-16-11(13)15/h2-5,12H,6-7H2,1H3
InChIKeyPKHZXISVHOQCMC-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.06
Rot. Bonds3

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

3-[(3-methylanilino)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 2844272) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 3-[(3-methylanilino)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(3-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID2844272
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name3-[(3-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1cccc(NCN2C(=O)CSC2=O)c1
InChIInChI=1S/C11H12N2O2S/c1-8-3-2-4-9(5-8)12-7-13-10(14)6-16-11(13)15/h2-5,12H,6-7H2,1H3
InChIKeyPKHZXISVHOQCMC-UHFFFAOYSA-N
XLogP2.06
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylanilino)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[(3-methylanilino)methyl]-1,3-thiazolidine-2,4-dione (CID 2844272) is 3-[(3-methylanilino)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[(3-methylanilino)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[(3-methylanilino)methyl]-1,3-thiazolidine-2,4-dione is Cc1cccc(NCN2C(=O)CSC2=O)c1.
What is the InChIKey of 3-[(3-methylanilino)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is PKHZXISVHOQCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-8-3-2-4-9(5-8)12-7-13-10(14)6-16-11(13)15/h2-5,12H,6-7H2,1H3.
What are the key properties of 3-[(3-methylanilino)methyl]-1,3-thiazolidine-2,4-dione?
3-[(3-methylanilino)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 236.30 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylanilino)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2844272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).