(5Z)-5-[[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C28H28BrN3O2S2 — CID 126155170

About (5Z)-5-[[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126155170) has the molecular formula C28H28BrN3O2S2 and a molecular weight of 582.59 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126155170
• Molecular Formula: C28H28BrN3O2S2
• Molecular Weight: 582.59 g/mol
• Exact Mass: 581.08
• IUPAC Name: (5Z)-5-[[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C[C@H]1CCCCN1C(=O)Cn1cc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)c2cc(Br)ccc21
• InChI: InChI=1S/C28H28BrN3O2S2/c1-19-7-5-6-13-31(19)26(33)18-30-17-21(23-16-22(29)10-11-24(23)30)15-25-27(34)32(28(35)36-25)14-12-20-8-3-2-4-9-20/h2-4,8-11,15-17,19H,5-7,12-14,18H2,1H3/b25-15-/t19-/m0/s1
• InChIKey: TVYGWJVIZXVLCH-QETRNLNESA-N
• XLogP: 6.25
• TPSA: 45.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.59
LogP ≤ 5	6.25
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-[[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126155170) is (5Z)-5-[[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is C[C@H]1CCCCN1C(=O)Cn1cc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)c2cc(Br)ccc21.

What is the InChIKey of (5Z)-5-[[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is TVYGWJVIZXVLCH-QETRNLNESA-N. The full InChI is InChI=1S/C28H28BrN3O2S2/c1-19-7-5-6-13-31(19)26(33)18-30-17-21(23-16-22(29)10-11-24(23)30)15-25-27(34)32(28(35)36-25)14-12-20-8-3-2-4-9-20/h2-4,8-11,15-17,19H,5-7,12-14,18H2,1H3/b25-15-/t19-/m0/s1.

What are the key properties of (5Z)-5-[[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 582.59 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126155170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).