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

C25H19Cl2NO4S2 — CID 50870310

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

(5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50870310) has the molecular formula C25H19Cl2NO4S2 and a molecular weight of 532.47 g/mol. Its IUPAC name is (5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 50870310
• Molecular Formula: C25H19Cl2NO4S2
• Molecular Weight: 532.47 g/mol
• Exact Mass: 531.01
• IUPAC Name: (5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(N2C(=O)/C(=C\c3ccc(OC)c(OCc4ccc(Cl)cc4Cl)c3)SC2=S)cc1
• InChI: InChI=1S/C25H19Cl2NO4S2/c1-30-19-8-6-18(7-9-19)28-24(29)23(34-25(28)33)12-15-3-10-21(31-2)22(11-15)32-14-16-4-5-17(26)13-20(16)27/h3-13H,14H2,1-2H3/b23-12+
• InChIKey: XXUBIVCELVYJFB-FSJBWODESA-N
• XLogP: 7.00
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.47
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50870310) is (5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(N2C(=O)/C(=C\c3ccc(OC)c(OCc4ccc(Cl)cc4Cl)c3)SC2=S)cc1.

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

The InChIKey is XXUBIVCELVYJFB-FSJBWODESA-N. The full InChI is InChI=1S/C25H19Cl2NO4S2/c1-30-19-8-6-18(7-9-19)28-24(29)23(34-25(28)33)12-15-3-10-21(31-2)22(11-15)32-14-16-4-5-17(26)13-20(16)27/h3-13H,14H2,1-2H3/b23-12+.

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

(5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 532.47 g/mol, XLogP of 7.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50870310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).