(5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C18H13BrN2O5S2 — CID 126348571

About (5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126348571) has the molecular formula C18H13BrN2O5S2 and a molecular weight of 481.35 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126348571
• Molecular Formula: C18H13BrN2O5S2
• Molecular Weight: 481.35 g/mol
• Exact Mass: 479.94
• IUPAC Name: (5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2\SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(Br)c1O
• InChI: InChI=1S/C18H13BrN2O5S2/c1-2-26-14-8-10(7-13(19)16(14)22)9-15-17(23)20(18(27)28-15)11-3-5-12(6-4-11)21(24)25/h3-9,22H,2H2,1H3/b15-9-
• InChIKey: DSRQXYQJDWOGOY-DHDCSXOGSA-N
• XLogP: 4.87
• TPSA: 92.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.35
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
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': '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 (5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126348571) is (5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(Br)c1O.

What is the InChIKey of (5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is DSRQXYQJDWOGOY-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H13BrN2O5S2/c1-2-26-14-8-10(7-13(19)16(14)22)9-15-17(23)20(18(27)28-15)11-3-5-12(6-4-11)21(24)25/h3-9,22H,2H2,1H3/b15-9-.

What are the key properties of (5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 481.35 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126348571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).