3-[(2,5-dichloroanilino)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H14Cl2N2O2S2 — CID 171132198

About 3-[(2,5-dichloroanilino)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[(2,5-dichloroanilino)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 171132198) has the molecular formula C18H14Cl2N2O2S2 and a molecular weight of 425.36 g/mol. Its IUPAC name is 3-[(2,5-dichloroanilino)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-[(2,5-dichloroanilino)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 171132198
• Molecular Formula: C18H14Cl2N2O2S2
• Molecular Weight: 425.36 g/mol
• Exact Mass: 423.99
• IUPAC Name: 3-[(2,5-dichloroanilino)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccccc1C=C1SC(=S)N(CNc2cc(Cl)ccc2Cl)C1=O
• InChI: InChI=1S/C18H14Cl2N2O2S2/c1-24-15-5-3-2-4-11(15)8-16-17(23)22(18(25)26-16)10-21-14-9-12(19)6-7-13(14)20/h2-9,21H,10H2,1H3
• InChIKey: NKAJWCCDKZDBSS-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.36
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dichloroanilino)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-[(2,5-dichloroanilino)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 171132198) is 3-[(2,5-dichloroanilino)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-[(2,5-dichloroanilino)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-[(2,5-dichloroanilino)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccccc1C=C1SC(=S)N(CNc2cc(Cl)ccc2Cl)C1=O.

What is the InChIKey of 3-[(2,5-dichloroanilino)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is NKAJWCCDKZDBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O2S2/c1-24-15-5-3-2-4-11(15)8-16-17(23)22(18(25)26-16)10-21-14-9-12(19)6-7-13(14)20/h2-9,21H,10H2,1H3.

What are the key properties of 3-[(2,5-dichloroanilino)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-[(2,5-dichloroanilino)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 425.36 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,5-dichloroanilino)methyl]-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 171132198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).