(5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione

C26H24BrN3O3S — CID 126143876

About (5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione

(5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione (PubChem CID 126143876) has the molecular formula C26H24BrN3O3S and a molecular weight of 538.47 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126143876
• Molecular Formula: C26H24BrN3O3S
• Molecular Weight: 538.47 g/mol
• Exact Mass: 537.07
• IUPAC Name: (5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
• SMILES: C[C@@H]1CCCCN1C(=O)Cn1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c2cc(Br)ccc21
• InChI: InChI=1S/C26H24BrN3O3S/c1-17-7-5-6-12-29(17)24(31)16-28-15-18(21-14-19(27)10-11-22(21)28)13-23-25(32)30(26(33)34-23)20-8-3-2-4-9-20/h2-4,8-11,13-15,17H,5-7,12,16H2,1H3/b23-13-/t17-/m1/s1
• InChIKey: YJVBUANOIOFFON-SUVVMJBMSA-N
• XLogP: 6.05
• TPSA: 62.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.47
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione (CID 126143876) is (5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione is C[C@@H]1CCCCN1C(=O)Cn1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c2cc(Br)ccc21.

What is the InChIKey of (5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?

The InChIKey is YJVBUANOIOFFON-SUVVMJBMSA-N. The full InChI is InChI=1S/C26H24BrN3O3S/c1-17-7-5-6-12-29(17)24(31)16-28-15-18(21-14-19(27)10-11-22(21)28)13-23-25(32)30(26(33)34-23)20-8-3-2-4-9-20/h2-4,8-11,13-15,17H,5-7,12,16H2,1H3/b23-13-/t17-/m1/s1.

What are the key properties of (5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione has a molecular weight of 538.47 g/mol, XLogP of 6.05, 4 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-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126143876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).