(5E)-3-(oxolan-2-ylmethyl)-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C27H27N3O3S2 — CID 44785474

About (5E)-3-(oxolan-2-ylmethyl)-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(oxolan-2-ylmethyl)-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 44785474) has the molecular formula C27H27N3O3S2 and a molecular weight of 505.67 g/mol. Its IUPAC name is (5E)-3-(oxolan-2-ylmethyl)-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(oxolan-2-ylmethyl)-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 44785474
• Molecular Formula: C27H27N3O3S2
• Molecular Weight: 505.67 g/mol
• Exact Mass: 505.15
• IUPAC Name: (5E)-3-(oxolan-2-ylmethyl)-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC3CCCO3)C2=O)cc1
• InChI: InChI=1S/C27H27N3O3S2/c1-2-14-32-22-12-10-19(11-13-22)25-20(17-30(28-25)21-7-4-3-5-8-21)16-24-26(31)29(27(34)35-24)18-23-9-6-15-33-23/h3-5,7-8,10-13,16-17,23H,2,6,9,14-15,18H2,1H3/b24-16+
• InChIKey: FVVRFJQVYZSOMP-LFVJCYFKSA-N
• XLogP: 5.71
• TPSA: 56.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.67
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (5E)-3-(oxolan-2-ylmethyl)-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(oxolan-2-ylmethyl)-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 44785474) is (5E)-3-(oxolan-2-ylmethyl)-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-(oxolan-2-ylmethyl)-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-(oxolan-2-ylmethyl)-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC3CCCO3)C2=O)cc1.

What is the InChIKey of (5E)-3-(oxolan-2-ylmethyl)-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is FVVRFJQVYZSOMP-LFVJCYFKSA-N. The full InChI is InChI=1S/C27H27N3O3S2/c1-2-14-32-22-12-10-19(11-13-22)25-20(17-30(28-25)21-7-4-3-5-8-21)16-24-26(31)29(27(34)35-24)18-23-9-6-15-33-23/h3-5,7-8,10-13,16-17,23H,2,6,9,14-15,18H2,1H3/b24-16+.

What are the key properties of (5E)-3-(oxolan-2-ylmethyl)-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-(oxolan-2-ylmethyl)-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 505.67 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(oxolan-2-ylmethyl)-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 44785474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).