(5E)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C23H22ClNO4S2 — CID 2719605

About (5E)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2719605) has the molecular formula C23H22ClNO4S2 and a molecular weight of 476.02 g/mol. Its IUPAC name is (5E)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2719605
• Molecular Formula: C23H22ClNO4S2
• Molecular Weight: 476.02 g/mol
• Exact Mass: 475.07
• IUPAC Name: (5E)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCOc1c(Cl)cc(/C=C2/SC(=S)N(c3ccc(OCC)cc3)C2=O)cc1OCC
• InChI: InChI=1S/C23H22ClNO4S2/c1-4-11-29-21-18(24)12-15(13-19(21)28-6-3)14-20-22(26)25(23(30)31-20)16-7-9-17(10-8-16)27-5-2/h4,7-10,12-14H,1,5-6,11H2,2-3H3/b20-14+
• InChIKey: RUSXUINEVUQBNW-XSFVSMFZSA-N
• XLogP: 6.11
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.02
LogP ≤ 5	6.11
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': 'isolated_alkene', '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-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2719605) is (5E)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCOc1c(Cl)cc(/C=C2/SC(=S)N(c3ccc(OCC)cc3)C2=O)cc1OCC.

What is the InChIKey of (5E)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is RUSXUINEVUQBNW-XSFVSMFZSA-N. The full InChI is InChI=1S/C23H22ClNO4S2/c1-4-11-29-21-18(24)12-15(13-19(21)28-6-3)14-20-22(26)25(23(30)31-20)16-7-9-17(10-8-16)27-5-2/h4,7-10,12-14H,1,5-6,11H2,2-3H3/b20-14+.

What are the key properties of (5E)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 476.02 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2719605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).