(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one

C23H18Cl2N2O2S2 — CID 126200223

About (5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126200223) has the molecular formula C23H18Cl2N2O2S2 and a molecular weight of 489.45 g/mol. Its IUPAC name is (5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126200223
• Molecular Formula: C23H18Cl2N2O2S2
• Molecular Weight: 489.45 g/mol
• Exact Mass: 488.02
• IUPAC Name: (5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(C)n1N1C(=O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2Cl)SC1=S
• InChI: InChI=1S/C23H18Cl2N2O2S2/c1-14-7-8-15(2)26(14)27-22(28)21(31-23(27)30)11-16-5-3-4-6-20(16)29-13-17-9-10-18(24)12-19(17)25/h3-12H,13H2,1-2H3/b21-11+
• InChIKey: KBKYWXAHBKMPSZ-SRZZPIQSSA-N
• XLogP: 6.53
• TPSA: 34.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.45
LogP ≤ 5	6.53
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 (5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126200223) is (5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(C)n1N1C(=O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2Cl)SC1=S.

What is the InChIKey of (5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is KBKYWXAHBKMPSZ-SRZZPIQSSA-N. The full InChI is InChI=1S/C23H18Cl2N2O2S2/c1-14-7-8-15(2)26(14)27-22(28)21(31-23(27)30)11-16-5-3-4-6-20(16)29-13-17-9-10-18(24)12-19(17)25/h3-12H,13H2,1-2H3/b21-11+.

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

(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 489.45 g/mol, XLogP of 6.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126200223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).