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

C26H17ClN2O3S2 — CID 126334744

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

(5E)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126334744) has the molecular formula C26H17ClN2O3S2 and a molecular weight of 505.02 g/mol. Its IUPAC name is (5E)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126334744
• Molecular Formula: C26H17ClN2O3S2
• Molecular Weight: 505.02 g/mol
• Exact Mass: 504.04
• IUPAC Name: (5E)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2cn(Cc3ccccc3Cl)c3ccccc23)SC(=S)N1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H17ClN2O3S2/c27-20-7-3-1-5-16(20)13-28-14-17(19-6-2-4-8-21(19)28)11-24-25(30)29(26(33)34-24)18-9-10-22-23(12-18)32-15-31-22/h1-12,14H,13,15H2/b24-11+
• InChIKey: YJIFZJCKGGIEOL-BHGWPJFGSA-N
• XLogP: 6.48
• TPSA: 43.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.02
LogP ≤ 5	6.48
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)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126334744) is (5E)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2cn(Cc3ccccc3Cl)c3ccccc23)SC(=S)N1c1ccc2c(c1)OCO2.

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

The InChIKey is YJIFZJCKGGIEOL-BHGWPJFGSA-N. The full InChI is InChI=1S/C26H17ClN2O3S2/c27-20-7-3-1-5-16(20)13-28-14-17(19-6-2-4-8-21(19)28)11-24-25(30)29(26(33)34-24)18-9-10-22-23(12-18)32-15-31-22/h1-12,14H,13,15H2/b24-11+.

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

(5E)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 505.02 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126334744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).