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

C20H14Cl2N2OS2 — CID 50872069

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

(5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50872069) has the molecular formula C20H14Cl2N2OS2 and a molecular weight of 433.39 g/mol. Its IUPAC name is (5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 50872069
• Molecular Formula: C20H14Cl2N2OS2
• Molecular Weight: 433.39 g/mol
• Exact Mass: 431.99
• IUPAC Name: (5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CN1C(=O)/C(=C\c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)SC1=S
• InChI: InChI=1S/C20H14Cl2N2OS2/c1-23-19(25)18(27-20(23)26)8-13-11-24(17-5-3-2-4-15(13)17)10-12-6-7-14(21)9-16(12)22/h2-9,11H,10H2,1H3/b18-8+
• InChIKey: PMSOOEPPPQTJES-QGMBQPNBSA-N
• XLogP: 5.83
• TPSA: 25.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.39
LogP ≤ 5	5.83
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 (5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50872069) is (5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is CN1C(=O)/C(=C\c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)SC1=S.

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

The InChIKey is PMSOOEPPPQTJES-QGMBQPNBSA-N. The full InChI is InChI=1S/C20H14Cl2N2OS2/c1-23-19(25)18(27-20(23)26)8-13-11-24(17-5-3-2-4-15(13)17)10-12-6-7-14(21)9-16(12)22/h2-9,11H,10H2,1H3/b18-8+.

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

(5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 433.39 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50872069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).