(5E)-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C27H21FN2O2S2 — CID 126354430

About (5E)-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126354430) has the molecular formula C27H21FN2O2S2 and a molecular weight of 488.61 g/mol. Its IUPAC name is (5E)-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126354430
• Molecular Formula: C27H21FN2O2S2
• Molecular Weight: 488.61 g/mol
• Exact Mass: 488.10
• IUPAC Name: (5E)-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(N2C(=O)/C(=C\c3c(C)n(Cc4ccccc4F)c4ccccc34)SC2=S)cc1
• InChI: InChI=1S/C27H21FN2O2S2/c1-17-22(15-25-26(31)30(27(33)34-25)19-11-13-20(32-2)14-12-19)21-8-4-6-10-24(21)29(17)16-18-7-3-5-9-23(18)28/h3-15H,16H2,1-2H3/b25-15+
• InChIKey: PCOLRGYXQDXZNN-MFKUBSTISA-N
• XLogP: 6.55
• TPSA: 34.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.61
LogP ≤ 5	6.55
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-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126354430) is (5E)-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(N2C(=O)/C(=C\c3c(C)n(Cc4ccccc4F)c4ccccc34)SC2=S)cc1.

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

The InChIKey is PCOLRGYXQDXZNN-MFKUBSTISA-N. The full InChI is InChI=1S/C27H21FN2O2S2/c1-17-22(15-25-26(31)30(27(33)34-25)19-11-13-20(32-2)14-12-19)21-8-4-6-10-24(21)29(17)16-18-7-3-5-9-23(18)28/h3-15H,16H2,1-2H3/b25-15+.

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

(5E)-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 488.61 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126354430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).