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

C24H16Cl3NO3S2 — CID 124650380

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

(5Z)-3-(3-chlorophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 124650380) has the molecular formula C24H16Cl3NO3S2 and a molecular weight of 536.89 g/mol. Its IUPAC name is (5Z)-3-(3-chlorophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(3-chlorophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 124650380
• Molecular Formula: C24H16Cl3NO3S2
• Molecular Weight: 536.89 g/mol
• Exact Mass: 534.96
• IUPAC Name: (5Z)-3-(3-chlorophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2\SC(=S)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C24H16Cl3NO3S2/c1-30-21-9-14(5-8-20(21)31-13-15-6-7-17(26)12-19(15)27)10-22-23(29)28(24(32)33-22)18-4-2-3-16(25)11-18/h2-12H,13H2,1H3/b22-10-
• InChIKey: TVIPLFCEPJCXPQ-YVNNLAQVSA-N
• XLogP: 7.64
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.89
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (5Z)-3-(3-chlorophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 124650380) is (5Z)-3-(3-chlorophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-(3-chlorophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2\SC(=S)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccc(Cl)cc1Cl.

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

The InChIKey is TVIPLFCEPJCXPQ-YVNNLAQVSA-N. The full InChI is InChI=1S/C24H16Cl3NO3S2/c1-30-21-9-14(5-8-20(21)31-13-15-6-7-17(26)12-19(15)27)10-22-23(29)28(24(32)33-22)18-4-2-3-16(25)11-18/h2-12H,13H2,1H3/b22-10-.

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

(5Z)-3-(3-chlorophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 536.89 g/mol, XLogP of 7.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(3-chlorophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 124650380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).