(5Z)-3-(3-chloro-4-fluorophenyl)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H15ClFN3O5S2 — CID 126205067

About (5Z)-3-(3-chloro-4-fluorophenyl)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(3-chloro-4-fluorophenyl)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126205067) has the molecular formula C23H15ClFN3O5S2 and a molecular weight of 531.97 g/mol. Its IUPAC name is (5Z)-3-(3-chloro-4-fluorophenyl)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(3-chloro-4-fluorophenyl)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126205067
• Molecular Formula: C23H15ClFN3O5S2
• Molecular Weight: 531.97 g/mol
• Exact Mass: 531.01
• IUPAC Name: (5Z)-3-(3-chloro-4-fluorophenyl)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2\SC(=S)N(c3ccc(F)c(Cl)c3)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1
• InChI: InChI=1S/C23H15ClFN3O5S2/c1-2-32-19-9-13(3-7-18(19)33-21-8-5-15(12-26-21)28(30)31)10-20-22(29)27(23(34)35-20)14-4-6-17(25)16(24)11-14/h3-12H,2H2,1H3/b20-10-
• InChIKey: LRCYHDSTOINGAI-JMIUGGIZSA-N
• XLogP: 6.38
• TPSA: 94.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.97
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
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 (5Z)-3-(3-chloro-4-fluorophenyl)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(3-chloro-4-fluorophenyl)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126205067) is (5Z)-3-(3-chloro-4-fluorophenyl)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-(3-chloro-4-fluorophenyl)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-(3-chloro-4-fluorophenyl)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\SC(=S)N(c3ccc(F)c(Cl)c3)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1.

What is the InChIKey of (5Z)-3-(3-chloro-4-fluorophenyl)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is LRCYHDSTOINGAI-JMIUGGIZSA-N. The full InChI is InChI=1S/C23H15ClFN3O5S2/c1-2-32-19-9-13(3-7-18(19)33-21-8-5-15(12-26-21)28(30)31)10-20-22(29)27(23(34)35-20)14-4-6-17(25)16(24)11-14/h3-12H,2H2,1H3/b20-10-.

What are the key properties of (5Z)-3-(3-chloro-4-fluorophenyl)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-(3-chloro-4-fluorophenyl)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 531.97 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(3-chloro-4-fluorophenyl)-5-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126205067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).