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

C20H18N2O4S2 — CID 126346566

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

(5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126346566) has the molecular formula C20H18N2O4S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is (5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126346566
• Molecular Formula: C20H18N2O4S2
• Molecular Weight: 414.51 g/mol
• Exact Mass: 414.07
• IUPAC Name: (5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC[C@H](C)Oc1ccc(/C=C2/SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1
• InChI: InChI=1S/C20H18N2O4S2/c1-3-13(2)26-17-10-4-14(5-11-17)12-18-19(23)21(20(27)28-18)15-6-8-16(9-7-15)22(24)25/h4-13H,3H2,1-2H3/b18-12+/t13-/m0/s1
• InChIKey: XBUORJRSOZLKJL-HTMJNSLASA-N
• XLogP: 5.18
• TPSA: 72.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.51
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126346566) is (5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

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

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

The InChIKey is XBUORJRSOZLKJL-HTMJNSLASA-N. The full InChI is InChI=1S/C20H18N2O4S2/c1-3-13(2)26-17-10-4-14(5-11-17)12-18-19(23)21(20(27)28-18)15-6-8-16(9-7-15)22(24)25/h4-13H,3H2,1-2H3/b18-12+/t13-/m0/s1.

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

(5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 414.51 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126346566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).