(5Z)-3-benzyl-5-[[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C32H33NO4S2 — CID 6250120

About (5Z)-3-benzyl-5-[[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-benzyl-5-[[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6250120) has the molecular formula C32H33NO4S2 and a molecular weight of 559.75 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-[[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-benzyl-5-[[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6250120
• Molecular Formula: C32H33NO4S2
• Molecular Weight: 559.75 g/mol
• Exact Mass: 559.19
• IUPAC Name: (5Z)-3-benzyl-5-[[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)ccc1OCCOc1ccc(C2CCCCC2)cc1
• InChI: InChI=1S/C32H33NO4S2/c1-35-29-20-24(21-30-31(34)33(32(38)39-30)22-23-8-4-2-5-9-23)12-17-28(29)37-19-18-36-27-15-13-26(14-16-27)25-10-6-3-7-11-25/h2,4-5,8-9,12-17,20-21,25H,3,6-7,10-11,18-19,22H2,1H3/b30-21-
• InChIKey: YJZXFGXKFHHKDT-OFWBYEQRSA-N
• XLogP: 7.60
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.75
LogP ≤ 5	7.60
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': '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)-3-benzyl-5-[[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-benzyl-5-[[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6250120) is (5Z)-3-benzyl-5-[[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-benzyl-5-[[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)ccc1OCCOc1ccc(C2CCCCC2)cc1.

What is the InChIKey of (5Z)-3-benzyl-5-[[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is YJZXFGXKFHHKDT-OFWBYEQRSA-N. The full InChI is InChI=1S/C32H33NO4S2/c1-35-29-20-24(21-30-31(34)33(32(38)39-30)22-23-8-4-2-5-9-23)12-17-28(29)37-19-18-36-27-15-13-26(14-16-27)25-10-6-3-7-11-25/h2,4-5,8-9,12-17,20-21,25H,3,6-7,10-11,18-19,22H2,1H3/b30-21-.

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

(5Z)-3-benzyl-5-[[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 559.75 g/mol, XLogP of 7.60, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-benzyl-5-[[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6250120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).