3-[4-(dimethylamino)phenyl]-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H14I2N2O2S2 — CID 5052247

About 3-[4-(dimethylamino)phenyl]-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[4-(dimethylamino)phenyl]-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5052247) has the molecular formula C18H14I2N2O2S2 and a molecular weight of 608.26 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-[4-(dimethylamino)phenyl]-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 5052247
• Molecular Formula: C18H14I2N2O2S2
• Molecular Weight: 608.26 g/mol
• Exact Mass: 607.86
• IUPAC Name: 3-[4-(dimethylamino)phenyl]-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CN(C)c1ccc(N2C(=O)C(=Cc3cc(I)c(O)c(I)c3)SC2=S)cc1
• InChI: InChI=1S/C18H14I2N2O2S2/c1-21(2)11-3-5-12(6-4-11)22-17(24)15(26-18(22)25)9-10-7-13(19)16(23)14(20)8-10/h3-9,23H,1-2H3
• InChIKey: PJTBCMOXZREDLB-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.26
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[4-(dimethylamino)phenyl]-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-[4-(dimethylamino)phenyl]-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5052247) is 3-[4-(dimethylamino)phenyl]-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-[4-(dimethylamino)phenyl]-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CN(C)c1ccc(N2C(=O)C(=Cc3cc(I)c(O)c(I)c3)SC2=S)cc1.

What is the InChIKey of 3-[4-(dimethylamino)phenyl]-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is PJTBCMOXZREDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14I2N2O2S2/c1-21(2)11-3-5-12(6-4-11)22-17(24)15(26-18(22)25)9-10-7-13(19)16(23)14(20)8-10/h3-9,23H,1-2H3.

What are the key properties of 3-[4-(dimethylamino)phenyl]-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-[4-(dimethylamino)phenyl]-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 608.26 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(dimethylamino)phenyl]-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5052247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).