5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C18H14N2O6S2 — CID 2875478

About 5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2875478) has the molecular formula C18H14N2O6S2 and a molecular weight of 418.45 g/mol. Its IUPAC name is 5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2875478
• Molecular Formula: C18H14N2O6S2
• Molecular Weight: 418.45 g/mol
• Exact Mass: 418.03
• IUPAC Name: 5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(N2C(=O)C(=Cc3cc(OC)c(O)c([N+](=O)[O-])c3)SC2=S)cc1
• InChI: InChI=1S/C18H14N2O6S2/c1-25-12-5-3-11(4-6-12)19-17(22)15(28-18(19)27)9-10-7-13(20(23)24)16(21)14(8-10)26-2/h3-9,21H,1-2H3
• InChIKey: WBMZVOFDJSZLTL-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 102.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.45
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2875478) is 5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(N2C(=O)C(=Cc3cc(OC)c(O)c([N+](=O)[O-])c3)SC2=S)cc1.

What is the InChIKey of 5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is WBMZVOFDJSZLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O6S2/c1-25-12-5-3-11(4-6-12)19-17(22)15(28-18(19)27)9-10-7-13(20(23)24)16(21)14(8-10)26-2/h3-9,21H,1-2H3.

What are the key properties of 5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 418.45 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2875478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).