5-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C17H12ClN3O2S2 — CID 3398351

About 5-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3398351) has the molecular formula C17H12ClN3O2S2 and a molecular weight of 389.89 g/mol. Its IUPAC name is 5-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3398351
• Molecular Formula: C17H12ClN3O2S2
• Molecular Weight: 389.89 g/mol
• Exact Mass: 389.01
• IUPAC Name: 5-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CN1C(=O)C(=Cc2cc(/N=N/c3cccc(Cl)c3)ccc2O)SC1=S
• InChI: InChI=1S/C17H12ClN3O2S2/c1-21-16(23)15(25-17(21)24)8-10-7-13(5-6-14(10)22)20-19-12-4-2-3-11(18)9-12/h2-9,22H,1H3/b15-8?,20-19+
• InChIKey: XMNNPRPPIJZUMF-QPPZQPAVSA-N
• XLogP: 5.29
• TPSA: 65.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.89
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 5-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3398351) is 5-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is CN1C(=O)C(=Cc2cc(/N=N/c3cccc(Cl)c3)ccc2O)SC1=S.

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

The InChIKey is XMNNPRPPIJZUMF-QPPZQPAVSA-N. The full InChI is InChI=1S/C17H12ClN3O2S2/c1-21-16(23)15(25-17(21)24)8-10-7-13(5-6-14(10)22)20-19-12-4-2-3-11(18)9-12/h2-9,22H,1H3/b15-8?,20-19+.

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

5-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 389.89 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3398351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).