(5Z)-3-benzyl-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C27H21N3O2S2 — CID 6192580

About (5Z)-3-benzyl-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-benzyl-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6192580) has the molecular formula C27H21N3O2S2 and a molecular weight of 483.62 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-benzyl-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6192580
• Molecular Formula: C27H21N3O2S2
• Molecular Weight: 483.62 g/mol
• Exact Mass: 483.11
• IUPAC Name: (5Z)-3-benzyl-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccccc3)C2=O)c1
• InChI: InChI=1S/C27H21N3O2S2/c1-32-23-14-8-11-20(15-23)25-21(18-30(28-25)22-12-6-3-7-13-22)16-24-26(31)29(27(33)34-24)17-19-9-4-2-5-10-19/h2-16,18H,17H2,1H3/b24-16-
• InChIKey: RAUQWSPROPMFMY-JLPGSUDCSA-N
• XLogP: 5.95
• TPSA: 47.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.62
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (5Z)-3-benzyl-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-benzyl-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6192580) is (5Z)-3-benzyl-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-benzyl-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-benzyl-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(Cc3ccccc3)C2=O)c1.

What is the InChIKey of (5Z)-3-benzyl-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is RAUQWSPROPMFMY-JLPGSUDCSA-N. The full InChI is InChI=1S/C27H21N3O2S2/c1-32-23-14-8-11-20(15-23)25-21(18-30(28-25)22-12-6-3-7-13-22)16-24-26(31)29(27(33)34-24)17-19-9-4-2-5-10-19/h2-16,18H,17H2,1H3/b24-16-.

What are the key properties of (5Z)-3-benzyl-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-benzyl-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 483.62 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-benzyl-5-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6192580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).