(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-(4-ethoxyphenyl)-4-sulfanylidene-1,3-thiazolidin-2-one

C27H21N3O2S2 — CID 18806938

About (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-(4-ethoxyphenyl)-4-sulfanylidene-1,3-thiazolidin-2-one

(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-(4-ethoxyphenyl)-4-sulfanylidene-1,3-thiazolidin-2-one (PubChem CID 18806938) has the molecular formula C27H21N3O2S2 and a molecular weight of 483.62 g/mol. Its IUPAC name is (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-(4-ethoxyphenyl)-4-sulfanylidene-1,3-thiazolidin-2-one.

Molecular Properties

• Compound Name: (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-(4-ethoxyphenyl)-4-sulfanylidene-1,3-thiazolidin-2-one
• PubChem CID: 18806938
• Molecular Formula: C27H21N3O2S2
• Molecular Weight: 483.62 g/mol
• Exact Mass: 483.11
• IUPAC Name: (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-(4-ethoxyphenyl)-4-sulfanylidene-1,3-thiazolidin-2-one
• SMILES: CCOc1ccc(N2C(=O)S/C(=C\c3cn(-c4ccccc4)nc3-c3ccccc3)C2=S)cc1
• InChI: InChI=1S/C27H21N3O2S2/c1-2-32-23-15-13-22(14-16-23)30-26(33)24(34-27(30)31)17-20-18-29(21-11-7-4-8-12-21)28-25(20)19-9-5-3-6-10-19/h3-18H,2H2,1H3/b24-17-
• InChIKey: MKWIENVVAOAWSP-ULJHMMPZSA-N
• XLogP: 6.98
• 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	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_E(8)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-(4-ethoxyphenyl)-4-sulfanylidene-1,3-thiazolidin-2-one?

The IUPAC name of (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-(4-ethoxyphenyl)-4-sulfanylidene-1,3-thiazolidin-2-one (CID 18806938) is (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-(4-ethoxyphenyl)-4-sulfanylidene-1,3-thiazolidin-2-one.

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

The canonical SMILES for (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-(4-ethoxyphenyl)-4-sulfanylidene-1,3-thiazolidin-2-one is CCOc1ccc(N2C(=O)S/C(=C\c3cn(-c4ccccc4)nc3-c3ccccc3)C2=S)cc1.

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

The InChIKey is MKWIENVVAOAWSP-ULJHMMPZSA-N. The full InChI is InChI=1S/C27H21N3O2S2/c1-2-32-23-15-13-22(14-16-23)30-26(33)24(34-27(30)31)17-20-18-29(21-11-7-4-8-12-21)28-25(20)19-9-5-3-6-10-19/h3-18H,2H2,1H3/b24-17-.

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

(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-(4-ethoxyphenyl)-4-sulfanylidene-1,3-thiazolidin-2-one has a molecular weight of 483.62 g/mol, XLogP of 6.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-(4-ethoxyphenyl)-4-sulfanylidene-1,3-thiazolidin-2-one is sourced from PubChem (CID 18806938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).