3-(2-methoxyethyl)-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C29H25N3O3S2 — CID 4699788

About 3-(2-methoxyethyl)-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(2-methoxyethyl)-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4699788) has the molecular formula C29H25N3O3S2 and a molecular weight of 527.67 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(2-methoxyethyl)-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4699788
• Molecular Formula: C29H25N3O3S2
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.13
• IUPAC Name: 3-(2-methoxyethyl)-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccc(OCc3ccccc3)c2)SC1=S
• InChI: InChI=1S/C29H25N3O3S2/c1-34-16-15-31-28(33)26(37-29(31)36)18-23-19-32(24-12-6-3-7-13-24)30-27(23)22-11-8-14-25(17-22)35-20-21-9-4-2-5-10-21/h2-14,17-19H,15-16,20H2,1H3
• InChIKey: JAUHHXHHQCYACB-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 56.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	5.97
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 3-(2-methoxyethyl)-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-(2-methoxyethyl)-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4699788) is 3-(2-methoxyethyl)-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-(2-methoxyethyl)-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COCCN1C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccc(OCc3ccccc3)c2)SC1=S.

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

The InChIKey is JAUHHXHHQCYACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O3S2/c1-34-16-15-31-28(33)26(37-29(31)36)18-23-19-32(24-12-6-3-7-13-24)30-27(23)22-11-8-14-25(17-22)35-20-21-9-4-2-5-10-21/h2-14,17-19H,15-16,20H2,1H3.

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

3-(2-methoxyethyl)-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 527.67 g/mol, XLogP of 5.97, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methoxyethyl)-5-[[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4699788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).