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

C22H15N3O5S2 — CID 126345704

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

(5E)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126345704) has the molecular formula C22H15N3O5S2 and a molecular weight of 465.51 g/mol. Its IUPAC name is (5E)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126345704
• Molecular Formula: C22H15N3O5S2
• Molecular Weight: 465.51 g/mol
• Exact Mass: 465.05
• IUPAC Name: (5E)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2cccn2Cc2ccccc2[N+](=O)[O-])SC(=S)N1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H15N3O5S2/c26-21-20(32-22(31)24(21)16-7-8-18-19(10-16)30-13-29-18)11-15-5-3-9-23(15)12-14-4-1-2-6-17(14)25(27)28/h1-11H,12-13H2/b20-11+
• InChIKey: WJCPXNMTIGLNBL-RGVLZGJSSA-N
• XLogP: 4.58
• TPSA: 86.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.51
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126345704) is (5E)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-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-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2cccn2Cc2ccccc2[N+](=O)[O-])SC(=S)N1c1ccc2c(c1)OCO2.

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

The InChIKey is WJCPXNMTIGLNBL-RGVLZGJSSA-N. The full InChI is InChI=1S/C22H15N3O5S2/c26-21-20(32-22(31)24(21)16-7-8-18-19(10-16)30-13-29-18)11-15-5-3-9-23(15)12-14-4-1-2-6-17(14)25(27)28/h1-11H,12-13H2/b20-11+.

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

(5E)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 465.51 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(1,3-benzodioxol-5-yl)-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126345704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).