(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C24H27NO4S2 — CID 126344538

About (5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126344538) has the molecular formula C24H27NO4S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is (5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126344538
• Molecular Formula: C24H27NO4S2
• Molecular Weight: 457.62 g/mol
• Exact Mass: 457.14
• IUPAC Name: (5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCC(C)C)c(OCC)c3)SC2=S)cc1
• InChI: InChI=1S/C24H27NO4S2/c1-5-27-19-10-8-18(9-11-19)25-23(26)22(31-24(25)30)14-17-7-12-20(29-15-16(3)4)21(13-17)28-6-2/h7-14,16H,5-6,15H2,1-4H3/b22-14-
• InChIKey: JIMPXJYSLQTYJA-HMAPJEAMSA-N
• XLogP: 5.92
• 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	457.62
LogP ≤ 5	5.92
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 (5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126344538) is (5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCC(C)C)c(OCC)c3)SC2=S)cc1.

What is the InChIKey of (5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is JIMPXJYSLQTYJA-HMAPJEAMSA-N. The full InChI is InChI=1S/C24H27NO4S2/c1-5-27-19-10-8-18(9-11-19)25-23(26)22(31-24(25)30)14-17-7-12-20(29-15-16(3)4)21(13-17)28-6-2/h7-14,16H,5-6,15H2,1-4H3/b22-14-.

What are the key properties of (5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 457.62 g/mol, XLogP of 5.92, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126344538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).