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

C23H22ClNO3S2 — CID 126334424

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

(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126334424) has the molecular formula C23H22ClNO3S2 and a molecular weight of 460.02 g/mol. Its IUPAC name is (5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126334424
• Molecular Formula: C23H22ClNO3S2
• Molecular Weight: 460.02 g/mol
• Exact Mass: 459.07
• IUPAC Name: (5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCOc1c(Cl)cc(/C=C2\SC(=S)N(c3ccc(C)cc3C)C2=O)cc1OCC
• InChI: InChI=1S/C23H22ClNO3S2/c1-5-9-28-21-17(24)11-16(12-19(21)27-6-2)13-20-22(26)25(23(29)30-20)18-8-7-14(3)10-15(18)4/h5,7-8,10-13H,1,6,9H2,2-4H3/b20-13-
• InChIKey: RFFVTCSUFWEZPN-MOSHPQCFSA-N
• XLogP: 6.33
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.02
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126334424) is (5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCOc1c(Cl)cc(/C=C2\SC(=S)N(c3ccc(C)cc3C)C2=O)cc1OCC.

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

The InChIKey is RFFVTCSUFWEZPN-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H22ClNO3S2/c1-5-9-28-21-17(24)11-16(12-19(21)27-6-2)13-20-22(26)25(23(29)30-20)18-8-7-14(3)10-15(18)4/h5,7-8,10-13H,1,6,9H2,2-4H3/b20-13-.

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

(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 460.02 g/mol, XLogP of 6.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126334424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).