(5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C25H15Cl2FN2OS2 — CID 2717358

About (5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2717358) has the molecular formula C25H15Cl2FN2OS2 and a molecular weight of 513.45 g/mol. Its IUPAC name is (5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2717358
• Molecular Formula: C25H15Cl2FN2OS2
• Molecular Weight: 513.45 g/mol
• Exact Mass: 512.00
• IUPAC Name: (5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)SC(=S)N1c1cccc(F)c1
• InChI: InChI=1S/C25H15Cl2FN2OS2/c26-17-9-8-15(21(27)11-17)13-29-14-16(20-6-1-2-7-22(20)29)10-23-24(31)30(25(32)33-23)19-5-3-4-18(28)12-19/h1-12,14H,13H2/b23-10-
• InChIKey: ZVQLIZRXQFBYDM-RMORIDSASA-N
• XLogP: 7.54
• TPSA: 25.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.45
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2717358) is (5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)SC(=S)N1c1cccc(F)c1.

What is the InChIKey of (5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is ZVQLIZRXQFBYDM-RMORIDSASA-N. The full InChI is InChI=1S/C25H15Cl2FN2OS2/c26-17-9-8-15(21(27)11-17)13-29-14-16(20-6-1-2-7-22(20)29)10-23-24(31)30(25(32)33-23)19-5-3-4-18(28)12-19/h1-12,14H,13H2/b23-10-.

What are the key properties of (5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 513.45 g/mol, XLogP of 7.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2717358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).