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

C22H14ClNO4S2 — CID 87969979

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

(5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 87969979) has the molecular formula C22H14ClNO4S2 and a molecular weight of 455.94 g/mol. Its IUPAC name is (5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 87969979
• Molecular Formula: C22H14ClNO4S2
• Molecular Weight: 455.94 g/mol
• Exact Mass: 455.01
• IUPAC Name: (5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2ccc(-c3ccccc3Cl)o2)SC(=S)N1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H14ClNO4S2/c23-16-4-2-1-3-15(16)17-8-6-14(28-17)10-20-21(25)24(22(29)30-20)11-13-5-7-18-19(9-13)27-12-26-18/h1-10H,11-12H2/b20-10+
• InChIKey: JCOVSZCIVJOVJN-KEBDBYFISA-N
• XLogP: 5.73
• TPSA: 51.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.94
LogP ≤ 5	5.73
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-ylmethyl)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 87969979) is (5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc(-c3ccccc3Cl)o2)SC(=S)N1Cc1ccc2c(c1)OCO2.

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

The InChIKey is JCOVSZCIVJOVJN-KEBDBYFISA-N. The full InChI is InChI=1S/C22H14ClNO4S2/c23-16-4-2-1-3-15(16)17-8-6-14(28-17)10-20-21(25)24(22(29)30-20)11-13-5-7-18-19(9-13)27-12-26-18/h1-10H,11-12H2/b20-10+.

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

(5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 455.94 g/mol, XLogP of 5.73, 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-ylmethyl)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 87969979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).