(5E)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C27H23Cl2NO4S2 — CID 126338587

About (5E)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126338587) has the molecular formula C27H23Cl2NO4S2 and a molecular weight of 560.52 g/mol. Its IUPAC name is (5E)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126338587
• Molecular Formula: C27H23Cl2NO4S2
• Molecular Weight: 560.52 g/mol
• Exact Mass: 559.04
• IUPAC Name: (5E)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1ccc(N2C(=O)/C(=C\c3cc(Cl)c(OCc4ccc(Cl)cc4)c(OCC)c3)SC2=S)cc1
• InChI: InChI=1S/C27H23Cl2NO4S2/c1-3-32-21-11-9-20(10-12-21)30-26(31)24(36-27(30)35)15-18-13-22(29)25(23(14-18)33-4-2)34-16-17-5-7-19(28)8-6-17/h5-15H,3-4,16H2,1-2H3/b24-15+
• InChIKey: QRFKYAATYWUFQF-BUVRLJJBSA-N
• XLogP: 7.78
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.52
LogP ≤ 5	7.78
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 (5E)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126338587) is (5E)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc(N2C(=O)/C(=C\c3cc(Cl)c(OCc4ccc(Cl)cc4)c(OCC)c3)SC2=S)cc1.

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

The InChIKey is QRFKYAATYWUFQF-BUVRLJJBSA-N. The full InChI is InChI=1S/C27H23Cl2NO4S2/c1-3-32-21-11-9-20(10-12-21)30-26(31)24(36-27(30)35)15-18-13-22(29)25(23(14-18)33-4-2)34-16-17-5-7-19(28)8-6-17/h5-15H,3-4,16H2,1-2H3/b24-15+.

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

(5E)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 560.52 g/mol, XLogP of 7.78, 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-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126338587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).