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

C31H37N3O2S2 — CID 18806327

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

(5Z)-5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18806327) has the molecular formula C31H37N3O2S2 and a molecular weight of 547.79 g/mol. Its IUPAC name is (5Z)-5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18806327
• Molecular Formula: C31H37N3O2S2
• Molecular Weight: 547.79 g/mol
• Exact Mass: 547.23
• IUPAC Name: (5Z)-5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(CC)CCCC)C2=O)c1
• InChI: InChI=1S/C31H37N3O2S2/c1-4-7-13-23(6-3)21-33-30(35)28(38-31(33)37)20-25-22-34(26-15-10-9-11-16-26)32-29(25)24-14-12-17-27(19-24)36-18-8-5-2/h9-12,14-17,19-20,22-23H,4-8,13,18,21H2,1-3H3/b28-20-
• InChIKey: KXAVNJAPWBGLFO-RRAHZORUSA-N
• XLogP: 8.14
• TPSA: 47.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.79
LogP ≤ 5	8.14
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': 'Aliphatic_long_chain', '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)-5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18806327) is (5Z)-5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(CC)CCCC)C2=O)c1.

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

The InChIKey is KXAVNJAPWBGLFO-RRAHZORUSA-N. The full InChI is InChI=1S/C31H37N3O2S2/c1-4-7-13-23(6-3)21-33-30(35)28(38-31(33)37)20-25-22-34(26-15-10-9-11-16-26)32-29(25)24-14-12-17-27(19-24)36-18-8-5-2/h9-12,14-17,19-20,22-23H,4-8,13,18,21H2,1-3H3/b28-20-.

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

(5Z)-5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 547.79 g/mol, XLogP of 8.14, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-(3-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18806327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).