3-(2,3-dimethylphenyl)-5-[[5-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C27H25NO3S2 — CID 3980333

About 3-(2,3-dimethylphenyl)-5-[[5-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(2,3-dimethylphenyl)-5-[[5-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3980333) has the molecular formula C27H25NO3S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is 3-(2,3-dimethylphenyl)-5-[[5-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-(2,3-dimethylphenyl)-5-[[5-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 3980333
• Molecular Formula: C27H25NO3S2
• Molecular Weight: 475.64 g/mol
• Exact Mass: 475.13
• IUPAC Name: 3-(2,3-dimethylphenyl)-5-[[5-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(OCc2ccccc2C)c(C=C2SC(=S)N(c3cccc(C)c3C)C2=O)c1
• InChI: InChI=1S/C27H25NO3S2/c1-17-9-7-11-23(19(17)3)28-26(29)25(33-27(28)32)15-21-14-22(30-4)12-13-24(21)31-16-20-10-6-5-8-18(20)2/h5-15H,16H2,1-4H3
• InChIKey: QGGXDMGROKRZCS-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.64
LogP ≤ 5	6.61
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylphenyl)-5-[[5-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 3-(2,3-dimethylphenyl)-5-[[5-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3980333) is 3-(2,3-dimethylphenyl)-5-[[5-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-(2,3-dimethylphenyl)-5-[[5-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 3-(2,3-dimethylphenyl)-5-[[5-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(OCc2ccccc2C)c(C=C2SC(=S)N(c3cccc(C)c3C)C2=O)c1.

What is the InChIKey of 3-(2,3-dimethylphenyl)-5-[[5-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is QGGXDMGROKRZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO3S2/c1-17-9-7-11-23(19(17)3)28-26(29)25(33-27(28)32)15-21-14-22(30-4)12-13-24(21)31-16-20-10-6-5-8-18(20)2/h5-15H,16H2,1-4H3.

What are the key properties of 3-(2,3-dimethylphenyl)-5-[[5-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

3-(2,3-dimethylphenyl)-5-[[5-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 475.64 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3-dimethylphenyl)-5-[[5-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3980333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).