(5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C21H21NO2S2 — CID 126334569

About (5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126334569) has the molecular formula C21H21NO2S2 and a molecular weight of 383.54 g/mol. Its IUPAC name is (5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126334569
• Molecular Formula: C21H21NO2S2
• Molecular Weight: 383.54 g/mol
• Exact Mass: 383.10
• IUPAC Name: (5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N(c3ccc(C)cc3)C2=O)cc1
• InChI: InChI=1S/C21H21NO2S2/c1-4-15(3)24-18-11-7-16(8-12-18)13-19-20(23)22(21(25)26-19)17-9-5-14(2)6-10-17/h5-13,15H,4H2,1-3H3/b19-13+/t15-/m1/s1
• InChIKey: VADFEFQGNBEKAO-DQPIFXJKSA-N
• XLogP: 5.58
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.54
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126334569) is (5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N(c3ccc(C)cc3)C2=O)cc1.

What is the InChIKey of (5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is VADFEFQGNBEKAO-DQPIFXJKSA-N. The full InChI is InChI=1S/C21H21NO2S2/c1-4-15(3)24-18-11-7-16(8-12-18)13-19-20(23)22(21(25)26-19)17-9-5-14(2)6-10-17/h5-13,15H,4H2,1-3H3/b19-13+/t15-/m1/s1.

What are the key properties of (5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 383.54 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126334569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).