3-[(3-chloro-2-methylanilino)methyl]-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione

C18H14Cl2N2O2S — CID 3552312

About 3-[(3-chloro-2-methylanilino)methyl]-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione

3-[(3-chloro-2-methylanilino)methyl]-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 3552312) has the molecular formula C18H14Cl2N2O2S and a molecular weight of 393.30 g/mol. Its IUPAC name is 3-[(3-chloro-2-methylanilino)methyl]-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(3-chloro-2-methylanilino)methyl]-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 3552312
• Molecular Formula: C18H14Cl2N2O2S
• Molecular Weight: 393.30 g/mol
• Exact Mass: 392.02
• IUPAC Name: 3-[(3-chloro-2-methylanilino)methyl]-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1c(Cl)cccc1NCN1C(=O)SC(=Cc2ccccc2Cl)C1=O
• InChI: InChI=1S/C18H14Cl2N2O2S/c1-11-13(19)7-4-8-15(11)21-10-22-17(23)16(25-18(22)24)9-12-5-2-3-6-14(12)20/h2-9,21H,10H2,1H3
• InChIKey: KGQSVGULJKKWCA-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.30
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-2-methylanilino)methyl]-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 3-[(3-chloro-2-methylanilino)methyl]-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 3552312) is 3-[(3-chloro-2-methylanilino)methyl]-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 3-[(3-chloro-2-methylanilino)methyl]-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 3-[(3-chloro-2-methylanilino)methyl]-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione is Cc1c(Cl)cccc1NCN1C(=O)SC(=Cc2ccccc2Cl)C1=O.

What is the InChIKey of 3-[(3-chloro-2-methylanilino)methyl]-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is KGQSVGULJKKWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O2S/c1-11-13(19)7-4-8-15(11)21-10-22-17(23)16(25-18(22)24)9-12-5-2-3-6-14(12)20/h2-9,21H,10H2,1H3.

What are the key properties of 3-[(3-chloro-2-methylanilino)methyl]-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

3-[(3-chloro-2-methylanilino)methyl]-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 393.30 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-chloro-2-methylanilino)methyl]-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3552312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).