3-[5-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

C27H20N2O3S2 — CID 2904523

About 3-[5-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

3-[5-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (PubChem CID 2904523) has the molecular formula C27H20N2O3S2 and a molecular weight of 484.60 g/mol. Its IUPAC name is 3-[5-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
• PubChem CID: 2904523
• Molecular Formula: C27H20N2O3S2
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.09
• IUPAC Name: 3-[5-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
• SMILES: Cc1ccccc1Cn1cc(C=C2SC(=S)N(c3cccc(C(=O)O)c3)C2=O)c2ccccc21
• InChI: InChI=1S/C27H20N2O3S2/c1-17-7-2-3-8-19(17)15-28-16-20(22-11-4-5-12-23(22)28)14-24-25(30)29(27(33)34-24)21-10-6-9-18(13-21)26(31)32/h2-14,16H,15H2,1H3,(H,31,32)
• InChIKey: APEGBXOLABLNLO-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 62.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
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-[5-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?

The IUPAC name of 3-[5-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (CID 2904523) is 3-[5-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.

What is the SMILES notation for 3-[5-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?

The canonical SMILES for 3-[5-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is Cc1ccccc1Cn1cc(C=C2SC(=S)N(c3cccc(C(=O)O)c3)C2=O)c2ccccc21.

What is the InChIKey of 3-[5-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?

The InChIKey is APEGBXOLABLNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O3S2/c1-17-7-2-3-8-19(17)15-28-16-20(22-11-4-5-12-23(22)28)14-24-25(30)29(27(33)34-24)21-10-6-9-18(13-21)26(31)32/h2-14,16H,15H2,1H3,(H,31,32).

What are the key properties of 3-[5-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?

3-[5-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid has a molecular weight of 484.60 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[1-[(2-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is sourced from PubChem (CID 2904523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).