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

C22H22ClNO3S2 — CID 2230664

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

(5E)-5-[[5-chloro-2-[3-(3,4-dimethylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2230664) has the molecular formula C22H22ClNO3S2 and a molecular weight of 448.01 g/mol. Its IUPAC name is (5E)-5-[[5-chloro-2-[3-(3,4-dimethylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-chloro-2-[3-(3,4-dimethylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2230664
• Molecular Formula: C22H22ClNO3S2
• Molecular Weight: 448.01 g/mol
• Exact Mass: 447.07
• IUPAC Name: (5E)-5-[[5-chloro-2-[3-(3,4-dimethylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(OCCCOc2ccc(Cl)cc2/C=C2/SC(=S)N(C)C2=O)cc1C
• InChI: InChI=1S/C22H22ClNO3S2/c1-14-5-7-18(11-15(14)2)26-9-4-10-27-19-8-6-17(23)12-16(19)13-20-21(25)24(3)22(28)29-20/h5-8,11-13H,4,9-10H2,1-3H3/b20-13+
• InChIKey: JRXXSJMAKKUTDH-DEDYPNTBSA-N
• XLogP: 5.64
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.01
LogP ≤ 5	5.64
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-chloro-2-[3-(3,4-dimethylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[5-chloro-2-[3-(3,4-dimethylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2230664) is (5E)-5-[[5-chloro-2-[3-(3,4-dimethylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[5-chloro-2-[3-(3,4-dimethylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(OCCCOc2ccc(Cl)cc2/C=C2/SC(=S)N(C)C2=O)cc1C.

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

The InChIKey is JRXXSJMAKKUTDH-DEDYPNTBSA-N. The full InChI is InChI=1S/C22H22ClNO3S2/c1-14-5-7-18(11-15(14)2)26-9-4-10-27-19-8-6-17(23)12-16(19)13-20-21(25)24(3)22(28)29-20/h5-8,11-13H,4,9-10H2,1-3H3/b20-13+.

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

(5E)-5-[[5-chloro-2-[3-(3,4-dimethylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 448.01 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-chloro-2-[3-(3,4-dimethylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2230664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).