4-[[2-(2,6-dichloro-3-methylanilino)phenyl]methylidene]-1,3-thiazolidine-2,5-dione

C17H12Cl2N2O2S — CID 67083645

IUPAC4-[[2-(2,6-dichloro-3-methylanilino)phenyl]methylidene]-1,3-thiazolidine-2,5-dione
SMILESCc1ccc(Cl)c(Nc2ccccc2C=C2NC(=O)SC2=O)c1Cl
InChIInChI=1S/C17H12Cl2N2O2S/c1-9-6-7-11(18)15(14(9)19)20-12-5-3-2-4-10(12)8-13-16(22)24-17(23)21-13/h2-8,20H,1H3,(H,21,23)
InChIKeyDHJQTXYWGLAKSU-UHFFFAOYSA-N
MW379.27 g/mol
LogP5.37
Rot. Bonds3

About 4-[[2-(2,6-dichloro-3-methylanilino)phenyl]methylidene]-1,3-thiazolidine-2,5-dione

4-[[2-(2,6-dichloro-3-methylanilino)phenyl]methylidene]-1,3-thiazolidine-2,5-dione (PubChem CID 67083645) has the molecular formula C17H12Cl2N2O2S and a molecular weight of 379.27 g/mol. Its IUPAC name is 4-[[2-(2,6-dichloro-3-methylanilino)phenyl]methylidene]-1,3-thiazolidine-2,5-dione.

Molecular Properties

Compound Name4-[[2-(2,6-dichloro-3-methylanilino)phenyl]methylidene]-1,3-thiazolidine-2,5-dione
PubChem CID67083645
Molecular FormulaC17H12Cl2N2O2S
Molecular Weight379.27 g/mol
Exact Mass378.00
IUPAC Name4-[[2-(2,6-dichloro-3-methylanilino)phenyl]methylidene]-1,3-thiazolidine-2,5-dione
SMILESCc1ccc(Cl)c(Nc2ccccc2C=C2NC(=O)SC2=O)c1Cl
InChIInChI=1S/C17H12Cl2N2O2S/c1-9-6-7-11(18)15(14(9)19)20-12-5-3-2-4-10(12)8-13-16(22)24-17(23)21-13/h2-8,20H,1H3,(H,21,23)
InChIKeyDHJQTXYWGLAKSU-UHFFFAOYSA-N
XLogP5.37
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.27
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,6-dichloro-3-methylanilino)phenyl]methylidene]-1,3-thiazolidine-2,5-dione?
The IUPAC name of 4-[[2-(2,6-dichloro-3-methylanilino)phenyl]methylidene]-1,3-thiazolidine-2,5-dione (CID 67083645) is 4-[[2-(2,6-dichloro-3-methylanilino)phenyl]methylidene]-1,3-thiazolidine-2,5-dione.
What is the SMILES notation for 4-[[2-(2,6-dichloro-3-methylanilino)phenyl]methylidene]-1,3-thiazolidine-2,5-dione?
The canonical SMILES for 4-[[2-(2,6-dichloro-3-methylanilino)phenyl]methylidene]-1,3-thiazolidine-2,5-dione is Cc1ccc(Cl)c(Nc2ccccc2C=C2NC(=O)SC2=O)c1Cl.
What is the InChIKey of 4-[[2-(2,6-dichloro-3-methylanilino)phenyl]methylidene]-1,3-thiazolidine-2,5-dione?
The InChIKey is DHJQTXYWGLAKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2O2S/c1-9-6-7-11(18)15(14(9)19)20-12-5-3-2-4-10(12)8-13-16(22)24-17(23)21-13/h2-8,20H,1H3,(H,21,23).
What are the key properties of 4-[[2-(2,6-dichloro-3-methylanilino)phenyl]methylidene]-1,3-thiazolidine-2,5-dione?
4-[[2-(2,6-dichloro-3-methylanilino)phenyl]methylidene]-1,3-thiazolidine-2,5-dione has a molecular weight of 379.27 g/mol, XLogP of 5.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,6-dichloro-3-methylanilino)phenyl]methylidene]-1,3-thiazolidine-2,5-dione is sourced from PubChem (CID 67083645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).