3-cyclohexyl-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C29H31N3O2S2 — CID 3720103

About 3-cyclohexyl-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-cyclohexyl-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3720103) has the molecular formula C29H31N3O2S2 and a molecular weight of 517.72 g/mol. Its IUPAC name is 3-cyclohexyl-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-cyclohexyl-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3720103
• Molecular Formula: C29H31N3O2S2
• Molecular Weight: 517.72 g/mol
• Exact Mass: 517.19
• IUPAC Name: 3-cyclohexyl-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1cc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)N(C3CCCCC3)C2=O)ccc1OC(C)C
• InChI: InChI=1S/C29H31N3O2S2/c1-19(2)34-25-15-14-21(16-20(25)3)27-22(18-31(30-27)23-10-6-4-7-11-23)17-26-28(33)32(29(35)36-26)24-12-8-5-9-13-24/h4,6-7,10-11,14-19,24H,5,8-9,12-13H2,1-3H3
• InChIKey: JLLBMXKSVASNPJ-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 47.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.72
LogP ≤ 5	7.17
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 3-cyclohexyl-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-cyclohexyl-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3720103) is 3-cyclohexyl-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-cyclohexyl-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-cyclohexyl-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cc(-c2nn(-c3ccccc3)cc2C=C2SC(=S)N(C3CCCCC3)C2=O)ccc1OC(C)C.

What is the InChIKey of 3-cyclohexyl-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is JLLBMXKSVASNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2S2/c1-19(2)34-25-15-14-21(16-20(25)3)27-22(18-31(30-27)23-10-6-4-7-11-23)17-26-28(33)32(29(35)36-26)24-12-8-5-9-13-24/h4,6-7,10-11,14-19,24H,5,8-9,12-13H2,1-3H3.

What are the key properties of 3-cyclohexyl-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-cyclohexyl-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 517.72 g/mol, XLogP of 7.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3720103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).