(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C28H24N2O2S2 — CID 126336476

About (5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126336476) has the molecular formula C28H24N2O2S2 and a molecular weight of 484.65 g/mol. Its IUPAC name is (5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126336476
• Molecular Formula: C28H24N2O2S2
• Molecular Weight: 484.65 g/mol
• Exact Mass: 484.13
• IUPAC Name: (5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1ccc(N2C(=O)/C(=C/c3c(C)n(Cc4ccccc4)c4ccccc34)SC2=S)cc1
• InChI: InChI=1S/C28H24N2O2S2/c1-3-32-22-15-13-21(14-16-22)30-27(31)26(34-28(30)33)17-24-19(2)29(18-20-9-5-4-6-10-20)25-12-8-7-11-23(24)25/h4-17H,3,18H2,1-2H3/b26-17-
• InChIKey: LDGZSJFPGVHRMK-ONUIUJJFSA-N
• XLogP: 6.80
• TPSA: 34.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.65
LogP ≤ 5	6.80
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 (5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126336476) is (5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc(N2C(=O)/C(=C/c3c(C)n(Cc4ccccc4)c4ccccc34)SC2=S)cc1.

What is the InChIKey of (5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is LDGZSJFPGVHRMK-ONUIUJJFSA-N. The full InChI is InChI=1S/C28H24N2O2S2/c1-3-32-22-15-13-21(14-16-22)30-27(31)26(34-28(30)33)17-24-19(2)29(18-20-9-5-4-6-10-20)25-12-8-7-11-23(24)25/h4-17H,3,18H2,1-2H3/b26-17-.

What are the key properties of (5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 484.65 g/mol, XLogP of 6.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126336476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).