(5Z)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C23H15N3O6S2 — CID 126356418

About (5Z)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126356418) has the molecular formula C23H15N3O6S2 and a molecular weight of 493.52 g/mol. Its IUPAC name is (5Z)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126356418
• Molecular Formula: C23H15N3O6S2
• Molecular Weight: 493.52 g/mol
• Exact Mass: 493.04
• IUPAC Name: (5Z)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1cccc(N2C(=O)/C(=C/c3ccccc3Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])SC2=S)c1
• InChI: InChI=1S/C23H15N3O6S2/c1-14-5-4-7-16(11-14)24-22(27)21(34-23(24)33)12-15-6-2-3-8-19(15)32-20-10-9-17(25(28)29)13-18(20)26(30)31/h2-13H,1H3/b21-12-
• InChIKey: RXTRTFRLWGLHDH-MTJSOVHGSA-N
• XLogP: 6.01
• TPSA: 115.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.52
LogP ≤ 5	6.01
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)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126356418) is (5Z)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cccc(N2C(=O)/C(=C/c3ccccc3Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])SC2=S)c1.

What is the InChIKey of (5Z)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is RXTRTFRLWGLHDH-MTJSOVHGSA-N. The full InChI is InChI=1S/C23H15N3O6S2/c1-14-5-4-7-16(11-14)24-22(27)21(34-23(24)33)12-15-6-2-3-8-19(15)32-20-10-9-17(25(28)29)13-18(20)26(30)31/h2-13H,1H3/b21-12-.

What are the key properties of (5Z)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 493.52 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126356418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).