(5Z)-3-(3,4-dichlorophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H17Cl2NO3S2 — CID 126351101

About (5Z)-3-(3,4-dichlorophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(3,4-dichlorophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126351101) has the molecular formula C24H17Cl2NO3S2 and a molecular weight of 502.44 g/mol. Its IUPAC name is (5Z)-3-(3,4-dichlorophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(3,4-dichlorophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126351101
• Molecular Formula: C24H17Cl2NO3S2
• Molecular Weight: 502.44 g/mol
• Exact Mass: 501.00
• IUPAC Name: (5Z)-3-(3,4-dichlorophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2cccc(OCCOc3ccccc3)c2)SC(=S)N1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C24H17Cl2NO3S2/c25-20-10-9-17(15-21(20)26)27-23(28)22(32-24(27)31)14-16-5-4-8-19(13-16)30-12-11-29-18-6-2-1-3-7-18/h1-10,13-15H,11-12H2/b22-14-
• InChIKey: KASITNIRCMCXGZ-HMAPJEAMSA-N
• XLogP: 6.86
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.44
LogP ≤ 5	6.86
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 (5Z)-3-(3,4-dichlorophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-(3,4-dichlorophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126351101) is (5Z)-3-(3,4-dichlorophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-3-(3,4-dichlorophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2cccc(OCCOc3ccccc3)c2)SC(=S)N1c1ccc(Cl)c(Cl)c1.

What is the InChIKey of (5Z)-3-(3,4-dichlorophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is KASITNIRCMCXGZ-HMAPJEAMSA-N. The full InChI is InChI=1S/C24H17Cl2NO3S2/c25-20-10-9-17(15-21(20)26)27-23(28)22(32-24(27)31)14-16-5-4-8-19(13-16)30-12-11-29-18-6-2-1-3-7-18/h1-10,13-15H,11-12H2/b22-14-.

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

(5Z)-3-(3,4-dichlorophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 502.44 g/mol, XLogP of 6.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(3,4-dichlorophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126351101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).