(5Z)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one

C28H19N3O7S2 — CID 126338833

About (5Z)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126338833) has the molecular formula C28H19N3O7S2 and a molecular weight of 573.61 g/mol. Its IUPAC name is (5Z)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126338833
• Molecular Formula: C28H19N3O7S2
• Molecular Weight: 573.61 g/mol
• Exact Mass: 573.07
• IUPAC Name: (5Z)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2\SC(=S)N(c3cccc4ccccc34)C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C28H19N3O7S2/c1-2-37-25-14-17(10-12-24(25)38-23-13-11-19(30(33)34)16-22(23)31(35)36)15-26-27(32)29(28(39)40-26)21-9-5-7-18-6-3-4-8-20(18)21/h3-16H,2H2,1H3/b26-15-
• InChIKey: QZCGTGFZJDSOPK-YSMPRRRNSA-N
• XLogP: 7.25
• TPSA: 125.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.61
LogP ≤ 5	7.25
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 (5Z)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126338833) is (5Z)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\SC(=S)N(c3cccc4ccccc34)C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

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

The InChIKey is QZCGTGFZJDSOPK-YSMPRRRNSA-N. The full InChI is InChI=1S/C28H19N3O7S2/c1-2-37-25-14-17(10-12-24(25)38-23-13-11-19(30(33)34)16-22(23)31(35)36)15-26-27(32)29(28(39)40-26)21-9-5-7-18-6-3-4-8-20(18)21/h3-16H,2H2,1H3/b26-15-.

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

(5Z)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 573.61 g/mol, XLogP of 7.25, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126338833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).