(5E)-3-(3-chloro-4-fluorophenyl)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H13ClFN3O7S2 — CID 126181468

About (5E)-3-(3-chloro-4-fluorophenyl)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(3-chloro-4-fluorophenyl)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126181468) has the molecular formula C23H13ClFN3O7S2 and a molecular weight of 561.96 g/mol. Its IUPAC name is (5E)-3-(3-chloro-4-fluorophenyl)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(3-chloro-4-fluorophenyl)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126181468
• Molecular Formula: C23H13ClFN3O7S2
• Molecular Weight: 561.96 g/mol
• Exact Mass: 560.99
• IUPAC Name: (5E)-3-(3-chloro-4-fluorophenyl)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cccc(/C=C2/SC(=S)N(c3ccc(F)c(Cl)c3)C2=O)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C23H13ClFN3O7S2/c1-34-19-4-2-3-12(21(19)35-18-8-6-14(27(30)31)11-17(18)28(32)33)9-20-22(29)26(23(36)37-20)13-5-7-16(25)15(24)10-13/h2-11H,1H3/b20-9+
• InChIKey: XCBAXZVBALVOOB-AWQFTUOYSA-N
• XLogP: 6.50
• TPSA: 125.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.96
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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)-3-(3-chloro-4-fluorophenyl)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(3-chloro-4-fluorophenyl)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126181468) is (5E)-3-(3-chloro-4-fluorophenyl)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-(3-chloro-4-fluorophenyl)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-(3-chloro-4-fluorophenyl)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cccc(/C=C2/SC(=S)N(c3ccc(F)c(Cl)c3)C2=O)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

What is the InChIKey of (5E)-3-(3-chloro-4-fluorophenyl)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is XCBAXZVBALVOOB-AWQFTUOYSA-N. The full InChI is InChI=1S/C23H13ClFN3O7S2/c1-34-19-4-2-3-12(21(19)35-18-8-6-14(27(30)31)11-17(18)28(32)33)9-20-22(29)26(23(36)37-20)13-5-7-16(25)15(24)10-13/h2-11H,1H3/b20-9+.

What are the key properties of (5E)-3-(3-chloro-4-fluorophenyl)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-(3-chloro-4-fluorophenyl)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 561.96 g/mol, XLogP of 6.50, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(3-chloro-4-fluorophenyl)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126181468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).