5-[[5-chloro-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

C27H28ClNO3S2 — CID 3971387

About 5-[[5-chloro-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[5-chloro-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3971387) has the molecular formula C27H28ClNO3S2 and a molecular weight of 514.11 g/mol. Its IUPAC name is 5-[[5-chloro-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[5-chloro-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3971387
• Molecular Formula: C27H28ClNO3S2
• Molecular Weight: 514.11 g/mol
• Exact Mass: 513.12
• IUPAC Name: 5-[[5-chloro-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)C(=Cc2cc(Cl)ccc2OCCOc2ccc(C3CCCCC3)cc2)SC1=S
• InChI: InChI=1S/C27H28ClNO3S2/c1-2-14-29-26(30)25(34-27(29)33)18-21-17-22(28)10-13-24(21)32-16-15-31-23-11-8-20(9-12-23)19-6-4-3-5-7-19/h2,8-13,17-19H,1,3-7,14-16H2
• InChIKey: PKQKYTSLGRKQDL-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.11
LogP ≤ 5	7.23
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': 'Aliphatic_long_chain', '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 5-[[5-chloro-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[5-chloro-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3971387) is 5-[[5-chloro-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[5-chloro-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)C(=Cc2cc(Cl)ccc2OCCOc2ccc(C3CCCCC3)cc2)SC1=S.

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

The InChIKey is PKQKYTSLGRKQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClNO3S2/c1-2-14-29-26(30)25(34-27(29)33)18-21-17-22(28)10-13-24(21)32-16-15-31-23-11-8-20(9-12-23)19-6-4-3-5-7-19/h2,8-13,17-19H,1,3-7,14-16H2.

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

5-[[5-chloro-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 514.11 g/mol, XLogP of 7.23, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-chloro-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3971387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).