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

C24H28BrN3O2S2 — CID 126130717

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

(5Z)-5-[[5-bromo-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126130717) has the molecular formula C24H28BrN3O2S2 and a molecular weight of 534.55 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-bromo-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126130717
• Molecular Formula: C24H28BrN3O2S2
• Molecular Weight: 534.55 g/mol
• Exact Mass: 533.08
• IUPAC Name: (5Z)-5-[[5-bromo-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CC(C)CN1C(=O)/C(=C/c2cn(CC(=O)N3CCC(C)CC3)c3ccc(Br)cc23)SC1=S
• InChI: InChI=1S/C24H28BrN3O2S2/c1-15(2)12-28-23(30)21(32-24(28)31)10-17-13-27(20-5-4-18(25)11-19(17)20)14-22(29)26-8-6-16(3)7-9-26/h4-5,10-11,13,15-16H,6-9,12,14H2,1-3H3/b21-10-
• InChIKey: HJGVHTNZZYDPRS-FBHDLOMBSA-N
• XLogP: 5.52
• TPSA: 45.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.55
LogP ≤ 5	5.52
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-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[5-bromo-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126130717) is (5Z)-5-[[5-bromo-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[5-bromo-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)CN1C(=O)/C(=C/c2cn(CC(=O)N3CCC(C)CC3)c3ccc(Br)cc23)SC1=S.

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

The InChIKey is HJGVHTNZZYDPRS-FBHDLOMBSA-N. The full InChI is InChI=1S/C24H28BrN3O2S2/c1-15(2)12-28-23(30)21(32-24(28)31)10-17-13-27(20-5-4-18(25)11-19(17)20)14-22(29)26-8-6-16(3)7-9-26/h4-5,10-11,13,15-16H,6-9,12,14H2,1-3H3/b21-10-.

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

(5Z)-5-[[5-bromo-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 534.55 g/mol, XLogP of 5.52, 5 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-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126130717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).