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

C25H18ClNO5S2 — CID 18772573

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

(5E)-3-(1,3-benzodioxol-5-yl)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18772573) has the molecular formula C25H18ClNO5S2 and a molecular weight of 512.01 g/mol. Its IUPAC name is (5E)-3-(1,3-benzodioxol-5-yl)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(1,3-benzodioxol-5-yl)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 18772573
• Molecular Formula: C25H18ClNO5S2
• Molecular Weight: 512.01 g/mol
• Exact Mass: 511.03
• IUPAC Name: (5E)-3-(1,3-benzodioxol-5-yl)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2/SC(=S)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C25H18ClNO5S2/c1-29-21-10-15(6-8-19(21)30-13-16-4-2-3-5-18(16)26)11-23-24(28)27(25(33)34-23)17-7-9-20-22(12-17)32-14-31-20/h2-12H,13-14H2,1H3/b23-11+
• InChIKey: YTJODIDRSNCGRQ-FOKLQQMPSA-N
• XLogP: 6.06
• TPSA: 57.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.01
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(1,3-benzodioxol-5-yl)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18772573) is (5E)-3-(1,3-benzodioxol-5-yl)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-(1,3-benzodioxol-5-yl)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2/SC(=S)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCc1ccccc1Cl.

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

The InChIKey is YTJODIDRSNCGRQ-FOKLQQMPSA-N. The full InChI is InChI=1S/C25H18ClNO5S2/c1-29-21-10-15(6-8-19(21)30-13-16-4-2-3-5-18(16)26)11-23-24(28)27(25(33)34-23)17-7-9-20-22(12-17)32-14-31-20/h2-12H,13-14H2,1H3/b23-11+.

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

(5E)-3-(1,3-benzodioxol-5-yl)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 512.01 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(1,3-benzodioxol-5-yl)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18772573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).