(5E)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C24H22N2O2S2 — CID 50871603

About (5E)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50871603) has the molecular formula C24H22N2O2S2 and a molecular weight of 434.59 g/mol. Its IUPAC name is (5E)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 50871603
• Molecular Formula: C24H22N2O2S2
• Molecular Weight: 434.59 g/mol
• Exact Mass: 434.11
• IUPAC Name: (5E)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccc(C)cc4)c3C)SC2=S)cc1
• InChI: InChI=1S/C24H22N2O2S2/c1-15-5-7-19(8-6-15)25-16(2)13-18(17(25)3)14-22-23(27)26(24(29)30-22)20-9-11-21(28-4)12-10-20/h5-14H,1-4H3/b22-14+
• InChIKey: ZOOAOSBGWBVNNN-HYARGMPZSA-N
• XLogP: 5.82
• TPSA: 34.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.59
LogP ≤ 5	5.82
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': 'pyrrole_A(118)', '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-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50871603) is (5E)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccc(C)cc4)c3C)SC2=S)cc1.

What is the InChIKey of (5E)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is ZOOAOSBGWBVNNN-HYARGMPZSA-N. The full InChI is InChI=1S/C24H22N2O2S2/c1-15-5-7-19(8-6-15)25-16(2)13-18(17(25)3)14-22-23(27)26(24(29)30-22)20-9-11-21(28-4)12-10-20/h5-14H,1-4H3/b22-14+.

What are the key properties of (5E)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 434.59 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50871603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).