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

C23H21N3O2S2 — CID 1415803

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

(5E)-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1415803) has the molecular formula C23H21N3O2S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is (5E)-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 1415803
• Molecular Formula: C23H21N3O2S2
• Molecular Weight: 435.57 g/mol
• Exact Mass: 435.11
• IUPAC Name: (5E)-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)NC2=O)ccc1OC(C)C
• InChI: InChI=1S/C23H21N3O2S2/c1-14(2)28-19-10-9-16(11-15(19)3)21-17(12-20-22(27)24-23(29)30-20)13-26(25-21)18-7-5-4-6-8-18/h4-14H,1-3H3,(H,24,27,29)/b20-12+
• InChIKey: KFYIFMFAWHQPLY-UDWIEESQSA-N
• XLogP: 5.12
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.57
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
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 (5E)-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1415803) is (5E)-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 (5E)-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)NC2=O)ccc1OC(C)C.

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

The InChIKey is KFYIFMFAWHQPLY-UDWIEESQSA-N. The full InChI is InChI=1S/C23H21N3O2S2/c1-14(2)28-19-10-9-16(11-15(19)3)21-17(12-20-22(27)24-23(29)30-20)13-26(25-21)18-7-5-4-6-8-18/h4-14H,1-3H3,(H,24,27,29)/b20-12+.

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

(5E)-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 435.57 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-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 1415803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).