(5Z)-5-[[3-chloro-5-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C22H22ClNO5S2 — CID 2189734

About (5Z)-5-[[3-chloro-5-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3-chloro-5-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2189734) has the molecular formula C22H22ClNO5S2 and a molecular weight of 480.01 g/mol. Its IUPAC name is (5Z)-5-[[3-chloro-5-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-chloro-5-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2189734
• Molecular Formula: C22H22ClNO5S2
• Molecular Weight: 480.01 g/mol
• Exact Mass: 479.06
• IUPAC Name: (5Z)-5-[[3-chloro-5-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(/C=C2\SC(=S)N(C)C2=O)cc(Cl)c1OCCOc1ccc(OC)cc1
• InChI: InChI=1S/C22H22ClNO5S2/c1-4-27-18-12-14(13-19-21(25)24(2)22(30)31-19)11-17(23)20(18)29-10-9-28-16-7-5-15(26-3)6-8-16/h5-8,11-13H,4,9-10H2,1-3H3/b19-13-
• InChIKey: HLQXQKQUEUOZKZ-UYRXBGFRSA-N
• XLogP: 5.04
• TPSA: 57.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.01
LogP ≤ 5	5.04
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': 'Aliphatic_long_chain', '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-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-chloro-5-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2189734) is (5Z)-5-[[3-chloro-5-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[3-chloro-5-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\SC(=S)N(C)C2=O)cc(Cl)c1OCCOc1ccc(OC)cc1.

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

The InChIKey is HLQXQKQUEUOZKZ-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H22ClNO5S2/c1-4-27-18-12-14(13-19-21(25)24(2)22(30)31-19)11-17(23)20(18)29-10-9-28-16-7-5-15(26-3)6-8-16/h5-8,11-13H,4,9-10H2,1-3H3/b19-13-.

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

(5Z)-5-[[3-chloro-5-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 480.01 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-chloro-5-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2189734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).