(5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C26H23N3O4S3 — CID 6883439

About (5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6883439) has the molecular formula C26H23N3O4S3 and a molecular weight of 537.69 g/mol. Its IUPAC name is (5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6883439
• Molecular Formula: C26H23N3O4S3
• Molecular Weight: 537.69 g/mol
• Exact Mass: 537.09
• IUPAC Name: (5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1
• InChI: InChI=1S/C26H23N3O4S3/c1-2-13-33-22-10-8-18(9-11-22)24-19(16-28(27-24)20-6-4-3-5-7-20)15-23-25(30)29(26(34)35-23)21-12-14-36(31,32)17-21/h2-11,15-16,21H,1,12-14,17H2/b23-15+/t21-/m0/s1
• InChIKey: RAWCORIRVDMYLK-VQYZLWMVSA-N
• XLogP: 4.49
• TPSA: 81.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.69
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(3S)-1,1-dioxothiolan-3-yl]-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6883439) is (5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1.

What is the InChIKey of (5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is RAWCORIRVDMYLK-VQYZLWMVSA-N. The full InChI is InChI=1S/C26H23N3O4S3/c1-2-13-33-22-10-8-18(9-11-22)24-19(16-28(27-24)20-6-4-3-5-7-20)15-23-25(30)29(26(34)35-23)21-12-14-36(31,32)17-21/h2-11,15-16,21H,1,12-14,17H2/b23-15+/t21-/m0/s1.

What are the key properties of (5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 537.69 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6883439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).