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

C27H25BrClN3O3S — CID 126155510

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

(5Z)-5-[[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126155510) has the molecular formula C27H25BrClN3O3S and a molecular weight of 586.94 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-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126155510
• Molecular Formula: C27H25BrClN3O3S
• Molecular Weight: 586.94 g/mol
• Exact Mass: 585.05
• IUPAC Name: (5Z)-5-[[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: C[C@H]1CCCCN1C(=O)Cn1cc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)c2cc(Br)ccc21
• InChI: InChI=1S/C27H25BrClN3O3S/c1-17-6-4-5-11-31(17)25(33)16-30-14-19(21-13-20(28)9-10-23(21)30)12-24-26(34)32(27(35)36-24)15-18-7-2-3-8-22(18)29/h2-3,7-10,12-14,17H,4-6,11,15-16H2,1H3/b24-12-/t17-/m0/s1
• InChIKey: ZHHSYEABGJPIBR-VJUVOTIISA-N
• XLogP: 6.69
• TPSA: 62.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.94
LogP ≤ 5	6.69
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-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 126155510) is (5Z)-5-[[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

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-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is C[C@H]1CCCCN1C(=O)Cn1cc(/C=C2\SC(=O)N(Cc3ccccc3Cl)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-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is ZHHSYEABGJPIBR-VJUVOTIISA-N. The full InChI is InChI=1S/C27H25BrClN3O3S/c1-17-6-4-5-11-31(17)25(33)16-30-14-19(21-13-20(28)9-10-23(21)30)12-24-26(34)32(27(35)36-24)15-18-7-2-3-8-22(18)29/h2-3,7-10,12-14,17H,4-6,11,15-16H2,1H3/b24-12-/t17-/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-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 586.94 g/mol, XLogP of 6.69, 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-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126155510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).