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

C24H24ClNO3S2 — CID 3642016

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

5-[[5-chloro-2-[3-(3,5-dimethylphenoxy)propoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3642016) has the molecular formula C24H24ClNO3S2 and a molecular weight of 474.05 g/mol. Its IUPAC name is 5-[[5-chloro-2-[3-(3,5-dimethylphenoxy)propoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[5-chloro-2-[3-(3,5-dimethylphenoxy)propoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3642016
• Molecular Formula: C24H24ClNO3S2
• Molecular Weight: 474.05 g/mol
• Exact Mass: 473.09
• IUPAC Name: 5-[[5-chloro-2-[3-(3,5-dimethylphenoxy)propoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)C(=Cc2cc(Cl)ccc2OCCCOc2cc(C)cc(C)c2)SC1=S
• InChI: InChI=1S/C24H24ClNO3S2/c1-4-8-26-23(27)22(31-24(26)30)15-18-14-19(25)6-7-21(18)29-10-5-9-28-20-12-16(2)11-17(3)13-20/h4,6-7,11-15H,1,5,8-10H2,2-3H3
• InChIKey: JTEZBIQSMOBOOP-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.05
LogP ≤ 5	6.19
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-[3-(3,5-dimethylphenoxy)propoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[5-chloro-2-[3-(3,5-dimethylphenoxy)propoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3642016) is 5-[[5-chloro-2-[3-(3,5-dimethylphenoxy)propoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[5-chloro-2-[3-(3,5-dimethylphenoxy)propoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)C(=Cc2cc(Cl)ccc2OCCCOc2cc(C)cc(C)c2)SC1=S.

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

The InChIKey is JTEZBIQSMOBOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO3S2/c1-4-8-26-23(27)22(31-24(26)30)15-18-14-19(25)6-7-21(18)29-10-5-9-28-20-12-16(2)11-17(3)13-20/h4,6-7,11-15H,1,5,8-10H2,2-3H3.

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

5-[[5-chloro-2-[3-(3,5-dimethylphenoxy)propoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 474.05 g/mol, XLogP of 6.19, 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-[3-(3,5-dimethylphenoxy)propoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3642016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).